N-(3-chloro-4-methylphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 196930
• Molecular Formular: C24H22ClNO4
• Molecular Mass: 423.88878
• Monoisotopic Mass: 423.12373587
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H22ClNO4/c1-12-5-6-16(9-20(12)25)26-23(27)8-7-17-14(3)19-10-18-13(2)15(4)29-21(18)11-22(19)30-24(17)28/h5-6,9-11H,7-8H2,1-4H3,(H,26,27)
• InChIKey: RTWODSSKYCZWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252840
• PubChem CID: 1749935

CALCULATED PROPERTIES

• Acid pKa: 14.221528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.471074
• LogD (pH = 7.4): 5.471074
• Log P: 5.4710746
• Molar Refractivity: 118.2104 cm^3
• Polarizability: 45.38366 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