ethyl 3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 196162
• Molecular Formular: C28H28O5
• Molecular Mass: 444.51892
• Monoisotopic Mass: 444.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1C)cccc2)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C28H28O5/c1-5-31-26(29)15-13-22-18(3)21-12-14-25(19(4)27(21)33-28(22)30)32-16-24-17(2)10-11-20-8-6-7-9-23(20)24/h6-12,14H,5,13,15-16H2,1-4H3
• InChIKey: UTCQVFYHCQRZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252072
• PubChem CID: 1800224

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.1330237
• Log P: 6.1330237
• Molar Refractivity: 128.1812 cm^3
• Polarizability: 50.664417 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1330237

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds