methyl 4-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzoate

• ChemBase ID: 218000
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C25H25NO6/c1-14(2)13-31-20-10-15(3)11-21-23(20)16(4)19(25(29)32-21)12-22(27)26-18-8-6-17(7-9-18)24(28)30-5/h6-11H,1,12-13H2,2-5H3,(H,26,27)
• InChIKey: MBDIQJZDFSCJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)benzoate

Database IDs

• PubChem SID: 164273910
• PubChem CID: 16407986

CALCULATED PROPERTIES

• Acid pKa: 10.867693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.37077
• LogD (pH = 7.4): 4.370624
• Log P: 4.370772
• Molar Refractivity: 121.7058 cm^3
• Polarizability: 46.009552 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds