[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate

C24H17ClO5 — CID 21001587

IUPAC[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H17ClO5/c1-14-12-20-18(13-19(14)25)21(26)23(30-24(27)16-6-4-3-5-7-16)22(29-20)15-8-10-17(28-2)11-9-15/h3-13H,1-2H3
InChIKeyZUCDVXNZJMEHAE-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.65
Rot. Bonds4

About [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate

[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate (PubChem CID 21001587) has the molecular formula C24H17ClO5 and a molecular weight of 420.85 g/mol. Its IUPAC name is [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
PubChem CID21001587
Molecular FormulaC24H17ClO5
Molecular Weight420.85 g/mol
Exact Mass420.08
IUPAC Name[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H17ClO5/c1-14-12-20-18(13-19(14)25)21(26)23(30-24(27)16-6-4-3-5-7-16)22(29-20)15-8-10-17(28-2)11-9-15/h3-13H,1-2H3
InChIKeyZUCDVXNZJMEHAE-UHFFFAOYSA-N
XLogP5.65
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
CID 7747780
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
6-chloro-2-(4-methoxyphenyl)-7-methyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
CID 21001350
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 21000993
[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-oxochromene-3-carboxylate
CID 21001559

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate?
The IUPAC name of [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate (CID 21001587) is [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate.
What is the SMILES notation for [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate?
The canonical SMILES for [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate?
The InChIKey is ZUCDVXNZJMEHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO5/c1-14-12-20-18(13-19(14)25)21(26)23(30-24(27)16-6-4-3-5-7-16)22(29-20)15-8-10-17(28-2)11-9-15/h3-13H,1-2H3.
What are the key properties of [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate?
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate has a molecular weight of 420.85 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate is sourced from PubChem (CID 21001587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).