7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

• ChemBase ID: 59645
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H14O4/c1-10-15(18)8-7-13-14(9-16(19)21-17(10)13)11-3-5-12(20-2)6-4-11/h3-9,18H,1-2H3
• InChIKey: PRLPBOOVTNGOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one
• Synonyms: 7-Hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02222114
• PubChem SID: 162064408
• PubChem CID: 5395920

CALCULATED PROPERTIES

• Acid pKa: 8.168751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2678182
• LogD (pH = 7.4): 3.2008789
• Log P: 3.268743
• Molar Refractivity: 88.5866 cm^3
• Polarizability: 30.16833 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds