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

• ChemBase ID: 204876
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-12-16-9-18-21(15-7-5-4-6-8-15)14(3)30-23(18)13(2)22(16)31-24(29)17(12)10-19(26)25-11-20(27)28/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: XHNWMFBFCGSZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260786
• PubChem CID: 1771208

CALCULATED PROPERTIES

• Acid pKa: 3.2938468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8279853
• LogD (pH = 7.4): -0.41071707
• Log P: 3.0166798
• Molar Refractivity: 113.4258 cm^3
• Polarizability: 45.4743 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds