3-(4-chlorophenyl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 202054
• Molecular Formular: C27H26ClNO6
• Molecular Mass: 495.95144
• Monoisotopic Mass: 495.14486524
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C27H26ClNO6/c1-13-16(4)34-24-15(3)25-21(12-20(13)24)14(2)19(27(33)35-25)9-10-23(30)29-22(26(31)32)11-17-5-7-18(28)8-6-17/h5-8,12,22H,9-11H2,1-4H3,(H,29,30)(H,31,32)
• InChIKey: ZCLULMKLHSYXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164257964
• PubChem CID: 4557095

CALCULATED PROPERTIES

• Acid pKa: 3.5228455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1868603
• LogD (pH = 7.4): 1.7881383
• Log P: 5.15658
• Molar Refractivity: 131.8495 cm^3
• Polarizability: 51.45277 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds