We use cookies to analyze our website traffic for enhancement
and to serve you a better experience for your search. View cookie policy

Deep Data
Home Formula This Compound
loading

Formula of Methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate (C21H17ClO7)

Identification of Methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate Chemical Compound

2D chemical structure image of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
Chemical Formula C21H17ClO7
Molecular Weight 416.80848 g/mol
IUPAC Name methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
SMILES String COC(=O)c3ccc(Oc2c(C)oc1cc(OC(=O)C(C)Cl)ccc1c2=O)cc3
InChI InChI=1S/C21H17ClO7/c1-11(22)20(24)29-15-8-9-16-17(10-15)27-12(2)19(18(16)23)28-14-6-4-13(5-7-14)21(25)26-3/h4-11H,1-3H3
InChIKey YVFFXUJPZUFWFV-UHFFFAOYSA-N

Chemical Formula Description

The methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate molecule contains a total of 46 atom(s). There are 17 Hydrogen atom(s), 21 Carbon atom(s), 7 Oxygen atom(s), and 1 Chlorine atom(s). A chemical formula of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate can therefore be written as:

C21H17ClO7

The chemical formula of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
Ball-and-stick model of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

Search Another Formula

Enter another compound to search for formula:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying Methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate Molecule

  • InChI (IUPAC International Chemical Identifier) information of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate is:

    InChI=1S/C21H17ClO7/c1-11(22)20(24)29-15-8-9-16-17(10-15)27-12(2)19(18(16)23)28-14-6-4-13(5-7-14)21(25)26-3/h4-11H,1-3H3

    It can provide a standard way to encode the molecular information of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate is:

    InChIKey=YVFFXUJPZUFWFV-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate, but it needs to be linked to the full InChI to get back to the original structure of the methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

    The methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate including the registry numbers is given below, if available:



    None available.

Methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
C21H17ClO7
How many atoms and what are they in the methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate structure?
46 atom(s) - 17 Hydrogen atom(s), 21 Carbon atom(s), 7 Oxygen atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what are they in the methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate structure?
48 bond(s) - 31 non-H bond(s), 16 multiple bond(s), 7 rotatable bond(s), 4 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), 1 ester(s) (aromatic), 1 ketone(s) (aromatic), and 2 ether(s) (aromatic)
What’s the molecular weight of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
416.80848 g/mol
What’s the SMILES string of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
COC(=O)c3ccc(Oc2c(C)oc1cc(OC(=O)C(C)Cl)ccc1c2=O)cc3
What’s the InChI of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
InChI=1S/C21H17ClO7/c1-11(22)20(24)29-15-8-9-16-17(10-15)27-12(2)19(18(16)23)28-14-6-4-13(5-7-14)21(25)26-3/h4-11H,1-3H3
What’s the InChIKey of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
YVFFXUJPZUFWFV-UHFFFAOYSA-N

46 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

Subscribe to our newsletter

Join our subscribers list to get the latest news, updates and special offers delivered directly in your inbox.