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

• ChemBase ID: 195540
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C24H20O5/c1-15-19-11-10-18(12-22(19)29-24(26)21(15)13-23(25)27-2)28-14-17-8-5-7-16-6-3-4-9-20(16)17/h3-12H,13-14H2,1-2H3
• InChIKey: GIUBLZDNGHSEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251450
• PubChem CID: 1749163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3048043
• LogD (pH = 7.4): 4.3048043
• Log P: 4.3048043
• Molar Refractivity: 108.7492 cm^3
• Polarizability: 43.44261 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