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

• ChemBase ID: 204708
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-12-15-8-17-19(29-13(2)22(17)14-6-4-3-5-7-14)10-18(15)30-23(28)16(12)9-20(25)24-11-21(26)27/h3-8,10H,9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: VVPRVDBJYINBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260618
• PubChem CID: 1770104

CALCULATED PROPERTIES

• Acid pKa: 3.278109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29964787
• LogD (pH = 7.4): -0.92738754
• Log P: 2.5032585
• Molar Refractivity: 108.3846 cm^3
• Polarizability: 43.709545 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