2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetic acid

• ChemBase ID: 204147
• Molecular Formular: C23H18ClNO6
• Molecular Mass: 439.84512
• Monoisotopic Mass: 439.08226498
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCC(=O)O
• InChI: InChI=1S/C23H18ClNO6/c1-11-15-7-17-18(13-3-5-14(24)6-4-13)10-30-21(17)12(2)22(15)31-23(29)16(11)8-19(26)25-9-20(27)28/h3-7,10H,8-9H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: XADCFPJNKGWCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetic acid
• IUPAC Traditional name: {2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetic acid

Database IDs

• PubChem SID: 164260057
• PubChem CID: 1767926

CALCULATED PROPERTIES

• Acid pKa: 3.2900646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2288826
• LogD (pH = 7.4): -0.0070230146
• Log P: 3.421163
• Molar Refractivity: 113.0809 cm^3
• Polarizability: 45.587032 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