7-hydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one

• ChemBase ID: 61311
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O4/c1-10-16(11-3-6-13(20-2)7-4-11)17(19)14-8-5-12(18)9-15(14)21-10/h3-9,18H,1-2H3
• InChIKey: LEVXOZABOPNCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenyl)-2-methylchromen-4-one
• Synonyms: 7-Hydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one

Database IDs

• CAS Number: 13004-42-7
• MDL Number: MFCD01995502
• PubChem SID: 162027052
• PubChem CID: 5400231

CALCULATED PROPERTIES

• Acid pKa: 6.469747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0344968
• LogD (pH = 7.4): 2.1249416
• Log P: 3.0784044
• Molar Refractivity: 80.0034 cm^3
• Polarizability: 30.227749 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 2.843

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds