[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate

C25H20O5 — CID 7742740

IUPAC[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20O5/c1-15-13-20-21(14-16(15)2)29-23(17-9-11-19(28-3)12-10-17)24(22(20)26)30-25(27)18-7-5-4-6-8-18/h4-14H,1-3H3
InChIKeyYHXKIZFSXVENCT-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.30
Rot. Bonds4

About [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate

[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate (PubChem CID 7742740) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
PubChem CID7742740
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20O5/c1-15-13-20-21(14-16(15)2)29-23(17-9-11-19(28-3)12-10-17)24(22(20)26)30-25(27)18-7-5-4-6-8-18/h4-14H,1-3H3
InChIKeyYHXKIZFSXVENCT-UHFFFAOYSA-N
XLogP5.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20999802
3-[(3-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999766
(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
CID 7747780

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate (CID 7742740) is [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate is COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The InChIKey is YHXKIZFSXVENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-15-13-20-21(14-16(15)2)29-23(17-9-11-19(28-3)12-10-17)24(22(20)26)30-25(27)18-7-5-4-6-8-18/h4-14H,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate has a molecular weight of 400.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate is sourced from PubChem (CID 7742740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).