[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate

C26H21ClO6 — CID 21001526

IUPAC[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C26H21ClO6/c1-14-5-7-16(8-6-14)24-25(23(28)18-13-19(27)15(2)11-21(18)32-24)33-26(29)17-9-10-20(30-3)22(12-17)31-4/h5-13H,1-4H3
InChIKeyARTCIWGMGIGTEF-UHFFFAOYSA-N
MW464.90 g/mol
LogP5.97
Rot. Bonds5

About [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate

[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate (PubChem CID 21001526) has the molecular formula C26H21ClO6 and a molecular weight of 464.90 g/mol. Its IUPAC name is [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
PubChem CID21001526
Molecular FormulaC26H21ClO6
Molecular Weight464.90 g/mol
Exact Mass464.10
IUPAC Name[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C26H21ClO6/c1-14-5-7-16(8-6-14)24-25(23(28)18-13-19(27)15(2)11-21(18)32-24)33-26(29)17-9-10-20(30-3)22(12-17)31-4/h5-13H,1-4H3
InChIKeyARTCIWGMGIGTEF-UHFFFAOYSA-N
XLogP5.97
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475
6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
CID 21001413
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
CID 21001406
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
CID 21001457

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate (CID 21001526) is [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1OC.
What is the InChIKey of [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
The InChIKey is ARTCIWGMGIGTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO6/c1-14-5-7-16(8-6-14)24-25(23(28)18-13-19(27)15(2)11-21(18)32-24)33-26(29)17-9-10-20(30-3)22(12-17)31-4/h5-13H,1-4H3.
What are the key properties of [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate has a molecular weight of 464.90 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 21001526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).