3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-methylbenzoate

• ChemBase ID: 189762
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)C)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H18O6/c1-15-3-5-16(6-4-15)24(26)30-19-11-12-20-21(13-19)28-14-22(23(20)25)29-18-9-7-17(27-2)8-10-18/h3-14H,1-2H3
• InChIKey: MCOMNBIQUYRWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245672
• PubChem CID: 1184507

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2436943
• LogD (pH = 7.4): 5.2436943
• Log P: 5.2436943
• Molar Refractivity: 110.8227 cm^3
• Polarizability: 42.31019 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds