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

• ChemBase ID: 196031
• Molecular Formular: C23H20INO4
• Molecular Mass: 501.31367
• Monoisotopic Mass: 501.04370613
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(I)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)I)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H20INO4/c1-12-14(3)28-20-11-21-19(10-18(12)20)13(2)17(23(27)29-21)7-8-22(26)25-16-6-4-5-15(24)9-16/h4-6,9-11H,7-8H2,1-3H3,(H,25,26)
• InChIKey: ZLCMZQUKSBODKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251941
• PubChem CID: 1799911

CALCULATED PROPERTIES

• Acid pKa: 13.926893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2825527
• LogD (pH = 7.4): 5.2825527
• Log P: 5.2825527
• Molar Refractivity: 121.7269 cm^3
• Polarizability: 46.768356 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