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Structure & Deep Data 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 Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate molecule contains a total of 48 bond(s). There are 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). Images of the chemical structure of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate are given below:

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

The 2D chemical structure image of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate. Download structure data file (SDF/MOL) file of this compound.


Interactive 3D Visualization

For a better understanding of the chemical structure, an interactive 3D visualization of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate is provided here.

The methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.


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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 called differently depending on the various different situations of industrial applications. Below are 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 various registry numbers, 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 the elements included 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 included 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 molecular weight?
416.80848 g/mol
What’s the SMILES code 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 string 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 code of methyl 4-({7-[(2-chloropropanoyl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate?
YVFFXUJPZUFWFV-UHFFFAOYSA-N

36 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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