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

C26H22O6 — CID 20999830

IUPAC[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H22O6/c1-15-12-19-21(13-16(15)2)31-24(18-10-11-20(29-3)22(14-18)30-4)25(23(19)27)32-26(28)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKeyURKIKWWHWHIPPQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.31
Rot. Bonds5

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

[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate (PubChem CID 20999830) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
PubChem CID20999830
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H22O6/c1-15-12-19-21(13-16(15)2)31-24(18-10-11-20(29-3)22(14-18)30-4)25(23(19)27)32-26(28)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKeyURKIKWWHWHIPPQ-UHFFFAOYSA-N
XLogP5.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3-phenyl-1-benzofuran
CID 11428312
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate (CID 20999830) is [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate is COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The InChIKey is URKIKWWHWHIPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-15-12-19-21(13-16(15)2)31-24(18-10-11-20(29-3)22(14-18)30-4)25(23(19)27)32-26(28)17-8-6-5-7-9-17/h5-14H,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate has a molecular weight of 430.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate is sourced from PubChem (CID 20999830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).