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

• ChemBase ID: 195254
• Molecular Formular: C27H32O5
• Molecular Mass: 436.53998
• Monoisotopic Mass: 436.22497412
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(C)(C)C)cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H32O5/c1-7-30-24(28)15-13-22-17(2)21-12-14-23(18(3)25(21)32-26(22)29)31-16-19-8-10-20(11-9-19)27(4,5)6/h8-12,14H,7,13,15-16H2,1-6H3
• InChIKey: HZHKEJSFFHCPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251164
• PubChem CID: 1748568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.175182
• LogD (pH = 7.4): 6.175182
• Log P: 6.175182
• Molar Refractivity: 125.3557 cm^3
• Polarizability: 48.67063 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds