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

• ChemBase ID: 204028
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)c2)C)c1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-4-8-21(26(30)31)28-24(29)12-11-18-15(2)19-13-20-23(14-22(19)34-27(18)32)33-16(3)25(20)17-9-6-5-7-10-17/h5-7,9-10,13-14,21H,4,8,11-12H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: QEVXBZJTNQAORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259938
• PubChem CID: 5132986

CALCULATED PROPERTIES

• Acid pKa: 3.515465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5068443
• LogD (pH = 7.4): 1.1129621
• Log P: 4.4836826
• Molar Refractivity: 126.6045 cm^3
• Polarizability: 51.078342 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds