N-(3,5-dichlorophenyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 197755
• Molecular Formular: C22H17Cl2NO4
• Molecular Mass: 430.28068
• Monoisotopic Mass: 429.05346339
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H17Cl2NO4/c1-11-10-28-19-9-20-18(8-17(11)19)12(2)16(22(27)29-20)3-4-21(26)25-15-6-13(23)5-14(24)7-15/h5-10H,3-4H2,1-2H3,(H,25,26)
• InChIKey: NVUYWUBBBZNSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253665
• PubChem CID: 1751821

CALCULATED PROPERTIES

• Acid pKa: 13.572206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3621364
• LogD (pH = 7.4): 5.362136
• Log P: 5.3621364
• Molar Refractivity: 112.8243 cm^3
• Polarizability: 43.74973 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds