methyl 4-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 196661
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H22O7/c1-13-17-9-10-19(29-12-15-5-7-16(8-6-15)22(25)28-4)14(2)21(17)30-23(26)18(13)11-20(24)27-3/h5-10H,11-12H2,1-4H3
• InChIKey: YZZXZCPEYWQJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164252571
• PubChem CID: 1304670

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8322258
• LogD (pH = 7.4): 3.8322258
• Log P: 3.8322258
• Molar Refractivity: 109.3655 cm^3
• Polarizability: 42.153538 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds