4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 189008
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1cc(c(c(c1)OC)OC)OC)cccc3
• Canonical SMILES: COc1cc(COc2ccc3c(c2C)oc(=O)c2c3cccc2)cc(c1OC)OC
• InChI: InChI=1S/C24H22O6/c1-14-19(29-13-15-11-20(26-2)23(28-4)21(12-15)27-3)10-9-17-16-7-5-6-8-18(16)24(25)30-22(14)17/h5-12H,13H2,1-4H3
• InChIKey: RKBVNWIUIZTDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164244918
• PubChem CID: 1325672

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.532537
• LogD (pH = 7.4): 4.532537
• Log P: 4.532537
• Molar Refractivity: 112.4457 cm^3
• Polarizability: 44.532074 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds