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

• ChemBase ID: 193572
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(C)cccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1C
• InChI: InChI=1S/C25H20O5/c1-15-8-4-5-9-18(15)25(27)30-17-12-13-20-22(14-17)29-16(2)23(24(20)26)19-10-6-7-11-21(19)28-3/h4-14H,1-3H3
• InChIKey: RGFZASSYUVCSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249482
• PubChem CID: 1600812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5568266
• LogD (pH = 7.4): 5.5568266
• Log P: 5.5568266
• Molar Refractivity: 114.8666 cm^3
• Polarizability: 43.541237 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds