2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)benzamide

• ChemBase ID: 218996
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C24H22N2O5/c1-11-9-18-21(22-20(11)12(2)14(4)30-22)13(3)16(24(29)31-18)10-19(27)26-17-8-6-5-7-15(17)23(25)28/h5-9H,10H2,1-4H3,(H2,25,28)(H,26,27)
• InChIKey: XBFCMMPVBPXNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)benzamide
• IUPAC Traditional name: 2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)benzamide

Database IDs

• PubChem SID: 164274906
• PubChem CID: 4869341

CALCULATED PROPERTIES

• Acid pKa: 10.824692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9230993
• LogD (pH = 7.4): 3.9229386
• Log P: 3.9231012
• Molar Refractivity: 117.883 cm^3
• Polarizability: 44.517452 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds