ethyl 3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)benzoate

• ChemBase ID: 196977
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H23NO6/c1-4-30-24(28)16-6-5-7-17(10-16)26-23(27)9-8-18-15(3)20-11-19-14(2)13-31-21(19)12-22(20)32-25(18)29/h5-7,10-13H,4,8-9H2,1-3H3,(H,26,27)
• InChIKey: HJFXVQSNEQUSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)benzoate
• IUPAC Traditional name: ethyl 3-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)benzoate

Database IDs

• PubChem SID: 164252887
• PubChem CID: 1750052

CALCULATED PROPERTIES

• Acid pKa: 13.754433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.514332
• LogD (pH = 7.4): 4.514332
• Log P: 4.514332
• Molar Refractivity: 119.9886 cm^3
• Polarizability: 46.256145 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds