3-(naphthalen-2-yloxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 189584
• Molecular Formular: C27H18O6
• Molecular Mass: 438.42822
• Monoisotopic Mass: 438.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)cc2)Oc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H18O6/c1-30-20-9-7-18(8-10-20)27(29)33-22-12-13-23-24(15-22)31-16-25(26(23)28)32-21-11-6-17-4-2-3-5-19(17)14-21/h2-16H,1H3
• InChIKey: CIOZCFHCWJPUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yloxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 3-(naphthalen-2-yloxy)-4-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164245494
• PubChem CID: 1564216

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7197495
• LogD (pH = 7.4): 5.7197495
• Log P: 5.7197495
• Molar Refractivity: 122.2317 cm^3
• Polarizability: 48.042625 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds