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

• ChemBase ID: 205384
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-16(8-9-21(26)25-12-22(27)28)24(29)31-19-11-20-18(10-17(13)19)23(14(2)30-20)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: XLQGUXKLRVKXBN-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)acetic acid
• IUPAC Traditional name: (3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164261294
• PubChem CID: 1772939

CALCULATED PROPERTIES

• Acid pKa: 3.3026166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7674362
• LogD (pH = 7.4): -0.47772232
• Log P: 2.947827
• Molar Refractivity: 112.9856 cm^3
• Polarizability: 45.551254 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds