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

• ChemBase ID: 211933
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc2ccc(cc2oc1=O)OC
• InChI: InChI=1S/C18H16O5/c1-20-12-5-4-11-8-15(18(19)23-16(11)9-12)14-7-6-13(21-2)10-17(14)22-3/h4-10H,1-3H3
• InChIKey: IUZBJUWPEPOOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164267843
• PubChem CID: 4839447

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9784336
• LogD (pH = 7.4): 2.9784336
• Log P: 2.9784336
• Molar Refractivity: 85.3903 cm^3
• Polarizability: 32.91429 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds