methyl 4-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)benzoate

• ChemBase ID: 218124
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C25H25NO6/c1-15(2)14-31-19-9-10-20-16(3)21(25(29)32-22(20)13-19)11-12-23(27)26-18-7-5-17(6-8-18)24(28)30-4/h5-10,13H,1,11-12,14H2,2-4H3,(H,26,27)
• InChIKey: BTZJFBBLLSPYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)benzoate
• IUPAC Traditional name: methyl 4-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)benzoate

Database IDs

• PubChem SID: 164274034
• PubChem CID: 16408102

CALCULATED PROPERTIES

• Acid pKa: 13.416776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.301919
• LogD (pH = 7.4): 4.3019185
• Log P: 4.301919
• Molar Refractivity: 121.2656 cm^3
• Polarizability: 46.083508 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds