3-(2,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 211205
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C17H14O5/c1-20-12-5-6-13(16(9-12)21-2)14-7-10-3-4-11(18)8-15(10)22-17(14)19/h3-9,18H,1-2H3
• InChIKey: IJXZXPKBCGCRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-hydroxychromen-2-one
• Synonyms: 3-(2,4-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD06765088
• PubChem SID: 164267115
• PubChem CID: 6217072

CALCULATED PROPERTIES

• Acid pKa: 7.770735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8302321
• LogD (pH = 7.4): 2.67963
• Log P: 2.8325396
• Molar Refractivity: 80.908 cm^3
• Polarizability: 31.0056 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.032

Product Information

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