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

• ChemBase ID: 197095
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO4/c1-13-6-8-21(14(2)10-13)26-24(27)9-7-18-16(4)20-11-19-15(3)17(5)29-22(19)12-23(20)30-25(18)28/h6,8,10-12H,7,9H2,1-5H3,(H,26,27)
• InChIKey: HXNFPXPBRFUJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253005
• PubChem CID: 1750350

CALCULATED PROPERTIES

• Acid pKa: 14.724403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.380451
• LogD (pH = 7.4): 5.380451
• Log P: 5.380451
• Molar Refractivity: 118.4468 cm^3
• Polarizability: 45.290516 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