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

• ChemBase ID: 196837
• Molecular Formular: C29H25NO5
• Molecular Mass: 467.5125
• Monoisotopic Mass: 467.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H25NO5/c1-17-19(3)33-26-16-27-25(15-24(17)26)18(2)23(29(32)35-27)13-14-28(31)30-20-9-11-22(12-10-20)34-21-7-5-4-6-8-21/h4-12,15-16H,13-14H2,1-3H3,(H,30,31)
• InChIKey: VNYVGBJBOKZDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252747
• PubChem CID: 1749743

CALCULATED PROPERTIES

• Acid pKa: 14.609467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8538957
• LogD (pH = 7.4): 5.8538957
• Log P: 5.8538957
• Molar Refractivity: 134.6052 cm^3
• Polarizability: 52.089504 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