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

• ChemBase ID: 201012
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCCC(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CCCNC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C25H27NO6/c1-15-19-11-12-21(31-17(3)24(29)26-13-7-10-22(27)28)16(2)23(19)32-25(30)20(15)14-18-8-5-4-6-9-18/h4-6,8-9,11-12,17H,7,10,13-14H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: GUDLKGHSGHRLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256922
• PubChem CID: 5167370

CALCULATED PROPERTIES

• Acid pKa: 3.9385803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3110337
• LogD (pH = 7.4): 0.68633336
• Log P: 3.8795657
• Molar Refractivity: 119.2245 cm^3
• Polarizability: 46.043377 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds