3-{6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-2-[(E)-2-[4-(propan-2-yl)phenyl]ethenyl]-3,4-dihydroquinazolin-3-yl}benzoic acid

• ChemBase ID: 221369
• Molecular Formular: C30H28N2O4
• Molecular Mass: 480.55432
• Monoisotopic Mass: 480.20490739
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(cc1)C(C)C)ccc(c2)OCC(=C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n(c(n2)/C=C/c1ccc(cc1)C(C)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C30H28N2O4/c1-19(2)18-36-25-13-14-27-26(17-25)29(33)32(24-7-5-6-23(16-24)30(34)35)28(31-27)15-10-21-8-11-22(12-9-21)20(3)4/h5-17,20H,1,18H2,2-4H3,(H,34,35)/b15-10+
• InChIKey: LHFIMCODWHVLFT-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-2-[(E)-2-[4-(propan-2-yl)phenyl]ethenyl]-3,4-dihydroquinazolin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{2-[(E)-2-(4-isopropylphenyl)ethenyl]-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxoquinazolin-3-yl}benzoic acid

Database IDs

• PubChem SID: 164277279
• PubChem CID: 28934674

CALCULATED PROPERTIES

• Acid pKa: 3.896813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.125251
• LogD (pH = 7.4): 3.518793
• Log P: 6.734039
• Molar Refractivity: 143.8353 cm^3
• Polarizability: 53.430744 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds