4-[(2-{[3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 208160
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H27NO7/c1-32-20-9-6-17(7-10-20)22-12-19-8-11-21(13-23(19)34-26(22)31)33-15-24(28)27-14-16-2-4-18(5-3-16)25(29)30/h6-13,16,18H,2-5,14-15H2,1H3,(H,27,28)(H,29,30)/t16-,18?
• InChIKey: DQRFYZHSCPBJSJ-KCKOCUFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264070
• PubChem CID: 1782877

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.171231
• LogD (pH = 7.4): 0.42681992
• Log P: 3.3678493
• Molar Refractivity: 123.7155 cm^3
• Polarizability: 47.99418 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