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

• ChemBase ID: 201732
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H23NO6/c1-13-15(3)31-20-12-21-19(11-18(13)20)14(2)17(25(30)32-21)9-10-22(27)26-23(24(28)29)16-7-5-4-6-8-16/h4-8,11-12,23H,9-10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: ZPZLESKQJJSYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257642
• PubChem CID: 3715388

CALCULATED PROPERTIES

• Acid pKa: 3.399582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6624639
• LogD (pH = 7.4): 0.34742528
• Log P: 3.7504525
• Molar Refractivity: 117.2485 cm^3
• Polarizability: 45.963425 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