2-(3,4-dimethoxyphenyl)-3-hydroxy-4H-benzo[h]chromen-4-one

• ChemBase ID: 212004
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c(c(=O)c2c(o1)c1c(cc2)cccc1)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1oc2c(c(=O)c1O)ccc1c2cccc1
• InChI: InChI=1S/C21H16O5/c1-24-16-10-8-13(11-17(16)25-2)20-19(23)18(22)15-9-7-12-5-3-4-6-14(12)21(15)26-20/h3-11,23H,1-2H3
• InChIKey: QKKFAWYMSIFENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-3-hydroxy-4H-benzo[h]chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-3-hydroxybenzo[h]chromen-4-one

Database IDs

• PubChem SID: 164267914
• PubChem CID: 4839583

CALCULATED PROPERTIES

• Acid pKa: 9.324474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.39463
• LogD (pH = 7.4): 3.3895593
• Log P: 3.394695
• Molar Refractivity: 98.3152 cm^3
• Polarizability: 38.42527 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds