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SDF/Mol File 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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

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

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

  • 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate including the registry numbers are listed 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 methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate formula?
C21H17ClO7
How many atoms and what elements are included in the methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate molecule?
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 kind of bonds are 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 methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate’s molar mass?
416.80848 g/mol
What’s the SMILES structure 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 code 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 format of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
YVFFXUJPZUFWFV-UHFFFAOYSA-N

24 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).

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