2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 199483
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCCC)C)C)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C27H31NO6/c1-5-6-12-22(26(30)31)28-25(29)18(4)33-23-14-13-20-16(2)21(15-19-10-8-7-9-11-19)27(32)34-24(20)17(23)3/h7-11,13-14,18,22H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: RMLGZHNAIPHNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164255393
• PubChem CID: 3600353

CALCULATED PROPERTIES

• Acid pKa: 3.6098058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4484181
• LogD (pH = 7.4): 1.9947226
• Log P: 5.334316
• Molar Refractivity: 127.99 cm^3
• Polarizability: 49.719116 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds