2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 205596
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-5-21(26(30)31)28-22(29)12-11-18-14(2)19-13-20-23(17-9-7-6-8-10-17)16(4)33-25(20)15(3)24(19)34-27(18)32/h6-10,13,21H,5,11-12H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: CDBKRFRMPWKELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: 2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164261506
• PubChem CID: 3599471

CALCULATED PROPERTIES

• Acid pKa: 3.4544008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5170264
• LogD (pH = 7.4): 1.1640143
• Log P: 4.552535
• Molar Refractivity: 127.0447 cm^3
• Polarizability: 51.001015 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds