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

• ChemBase ID: 189786
• Molecular Formular: C28H20O7
• Molecular Mass: 468.4542
• Monoisotopic Mass: 468.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)Oc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H20O7/c1-31-23-12-8-19(14-25(23)32-2)28(30)35-21-10-11-22-24(15-21)33-16-26(27(22)29)34-20-9-7-17-5-3-4-6-18(17)13-20/h3-16H,1-2H3
• InChIKey: YNDKAEFAZJKBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245696
• PubChem CID: 1045429

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5620785
• LogD (pH = 7.4): 5.5620785
• Log P: 5.5620785
• Molar Refractivity: 128.6949 cm^3
• Polarizability: 50.557774 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds