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

• ChemBase ID: 195729
• Molecular Formular: C28H23NO5
• Molecular Mass: 453.48592
• Monoisotopic Mass: 453.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C28H23NO5/c1-17-16-32-25-15-26-24(14-23(17)25)18(2)22(28(31)34-26)12-13-27(30)29-19-8-10-21(11-9-19)33-20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,29,30)
• InChIKey: IKZRWJOECNKXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251639
• PubChem CID: 1799246

CALCULATED PROPERTIES

• Acid pKa: 14.609467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.654334
• LogD (pH = 7.4): 5.654334
• Log P: 5.654334
• Molar Refractivity: 129.4555 cm^3
• Polarizability: 50.325157 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds