5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one

C23H22O3 — CID 5182860

IUPAC5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
SMILESCc1ccc(-c2coc3cc4oc(=O)c(CC(C)C)c(C)c4cc23)cc1
InChIInChI=1S/C23H22O3/c1-13(2)9-18-15(4)17-10-19-20(16-7-5-14(3)6-8-16)12-25-21(19)11-22(17)26-23(18)24/h5-8,10-13H,9H2,1-4H3
InChIKeyQWHYGDPFJANALX-UHFFFAOYSA-N
MW346.43 g/mol
LogP6.02
Rot. Bonds3

About 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one

5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one (PubChem CID 5182860) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
PubChem CID5182860
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
SMILESCc1ccc(-c2coc3cc4oc(=O)c(CC(C)C)c(C)c4cc23)cc1
InChIInChI=1S/C23H22O3/c1-13(2)9-18-15(4)17-10-19-20(16-7-5-14(3)6-8-16)12-25-21(19)11-22(17)26-23(18)24/h5-8,10-13H,9H2,1-4H3
InChIKeyQWHYGDPFJANALX-UHFFFAOYSA-N
XLogP6.02
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one?
The IUPAC name of 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one (CID 5182860) is 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one is Cc1ccc(-c2coc3cc4oc(=O)c(CC(C)C)c(C)c4cc23)cc1.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one?
The InChIKey is QWHYGDPFJANALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-13(2)9-18-15(4)17-10-19-20(16-7-5-14(3)6-8-16)12-25-21(19)11-22(17)26-23(18)24/h5-8,10-13H,9H2,1-4H3.
What are the key properties of 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one?
5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one has a molecular weight of 346.43 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one is sourced from PubChem (CID 5182860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).