6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one

C25H22O4 — CID 6540223

IUPAC6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one
SMILESCOc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC
InChIInChI=1S/C25H22O4/c1-15-12-22-25(19(14-23(26)29-22)17-8-6-5-7-9-17)16(2)24(15)18-10-11-20(27-3)21(13-18)28-4/h5-14H,1-4H3
InChIKeyMWHBGGLUGBYQJO-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.76
Rot. Bonds4

About 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one

6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one (PubChem CID 6540223) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one
PubChem CID6540223
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one
SMILESCOc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC
InChIInChI=1S/C25H22O4/c1-15-12-22-25(19(14-23(26)29-22)17-8-6-5-7-9-17)16(2)24(15)18-10-11-20(27-3)21(13-18)28-4/h5-14H,1-4H3
InChIKeyMWHBGGLUGBYQJO-UHFFFAOYSA-N
XLogP5.76
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one (CID 6540223) is 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one is COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one?
The InChIKey is MWHBGGLUGBYQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-15-12-22-25(19(14-23(26)29-22)17-8-6-5-7-9-17)16(2)24(15)18-10-11-20(27-3)21(13-18)28-4/h5-14H,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one?
6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one has a molecular weight of 386.45 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one is sourced from PubChem (CID 6540223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).