4-[(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 221308
• Molecular Formular: C28H31NO7
• Molecular Mass: 493.54824
• Monoisotopic Mass: 493.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)NC[C@H]1CCC(C(=O)O)CC1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)NC[C@@H]1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C28H31NO7/c1-16-24(35-17(2)27(31)29-15-18-4-6-20(7-5-18)28(32)33)13-12-22-23(14-25(30)36-26(16)22)19-8-10-21(34-3)11-9-19/h8-14,17-18,20H,4-7,15H2,1-3H3,(H,29,31)(H,32,33)/t17?,18-,20?
• InChIKey: YNUPOGYQISPFQE-LWANQXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}propanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164277218
• PubChem CID: 5225933

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8838184
• LogD (pH = 7.4): 1.1726507
• Log P: 4.215146
• Molar Refractivity: 142.3512 cm^3
• Polarizability: 51.520336 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds