3-(4-methoxyphenyl)-7-[(3-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one

• ChemBase ID: 193711
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H22O5/c1-16-24(18-7-9-19(27-2)10-8-18)25(26)22-12-11-21(14-23(22)30-16)29-15-17-5-4-6-20(13-17)28-3/h4-14H,15H2,1-3H3
• InChIKey: VUMJRCUPVNZVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-7-[(3-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-7-[(3-methoxyphenyl)methoxy]-2-methylchromen-4-one

Database IDs

• PubChem SID: 164249621
• PubChem CID: 1308552

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7911005
• LogD (pH = 7.4): 4.7911005
• Log P: 4.7911005
• Molar Refractivity: 115.5615 cm^3
• Polarizability: 44.248806 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds