3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-methoxybenzoate

• ChemBase ID: 198834
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(OC)cccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H18O6/c1-27-16-9-7-15(8-10-16)20-14-29-22-13-17(11-12-18(22)23(20)25)30-24(26)19-5-3-4-6-21(19)28-2/h3-14H,1-2H3
• InChIKey: VIACOJXEGVZJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-methoxybenzoate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxochromen-7-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164254744
• PubChem CID: 1802886

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6836615
• LogD (pH = 7.4): 4.6836615
• Log P: 4.6836615
• Molar Refractivity: 110.4695 cm^3
• Polarizability: 42.45699 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds