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

• ChemBase ID: 198358
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(C)(C)C)cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H30O5/c1-6-29-24(27)14-13-22-17(2)21-12-11-20(15-23(21)31-25(22)28)30-16-18-7-9-19(10-8-18)26(3,4)5/h7-12,15H,6,13-14,16H2,1-5H3
• InChIKey: OVXMLUFWROWUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254268
• PubChem CID: 1802174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6617603
• LogD (pH = 7.4): 5.6617603
• Log P: 5.6617603
• Molar Refractivity: 120.3145 cm^3
• Polarizability: 46.90375 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