N-(3-chloro-4-methoxyphenyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 217387
• Molecular Formular: C22H18ClNO5
• Molecular Mass: 411.83502
• Monoisotopic Mass: 411.08735036
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H18ClNO5/c1-11-10-28-19-9-20-15(7-14(11)19)12(2)16(22(26)29-20)8-21(25)24-13-4-5-18(27-3)17(23)6-13/h4-7,9-10H,8H2,1-3H3,(H,24,25)
• InChIKey: ROOLVCPUWJJWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164273297
• PubChem CID: 4869993

CALCULATED PROPERTIES

• Acid pKa: 10.945195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.15585
• LogD (pH = 7.4): 4.155728
• Log P: 4.155852
• Molar Refractivity: 109.8817 cm^3
• Polarizability: 42.567856 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds