methyl 2-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetate

• ChemBase ID: 196088
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1)cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-19-11-12-22(16(2)24(19)30-25(27)21(15)13-23(26)28-3)29-14-18-9-6-8-17-7-4-5-10-20(17)18/h4-12H,13-14H2,1-3H3
• InChIKey: ZKDWACIDFUOACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]acetate

Database IDs

• PubChem SID: 164251998
• PubChem CID: 1800053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.818226
• LogD (pH = 7.4): 4.818226
• Log P: 4.818226
• Molar Refractivity: 113.7904 cm^3
• Polarizability: 45.21056 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds