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

• ChemBase ID: 201866
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H23NO6/c1-13-12-31-22-15(3)23-19(11-18(13)22)14(2)17(25(30)32-23)9-10-20(27)26-21(24(28)29)16-7-5-4-6-8-16/h4-8,11-12,21H,9-10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: MXDOBYPFKRBABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257776
• PubChem CID: 4615653

CALCULATED PROPERTIES

• Acid pKa: 3.4143078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9904131
• LogD (pH = 7.4): 0.66505265
• Log P: 4.0643125
• Molar Refractivity: 117.14 cm^3
• Polarizability: 45.966053 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