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

• ChemBase ID: 200803
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-13-12-30-19-11-20-18(10-17(13)19)14(2)16(24(29)31-20)8-9-21(26)25-22(23(27)28)15-6-4-3-5-7-15/h3-7,10-12,22H,8-9H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: LTRQEJSASBIXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256713
• PubChem CID: 3666455

CALCULATED PROPERTIES

• Acid pKa: 3.3992193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4625567
• LogD (pH = 7.4): 0.14777258
• Log P: 3.5508912
• Molar Refractivity: 112.0988 cm^3
• Polarizability: 44.201885 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