(3E)-3-{[3-(benzyloxy)phenyl]methylidene}-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

• ChemBase ID: 252219
• Molecular Formular: C26H20N2O4
• Molecular Mass: 424.448
• Monoisotopic Mass: 424.14230713
• SMILES: n12c(nc3c(c1=O)ccc(C(=O)O)c3)/C(=C/c1cc(OCc3ccccc3)ccc1)/CC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc1n(c2=O)CC/C/1=C\c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C26H20N2O4/c29-25-22-10-9-20(26(30)31)15-23(22)27-24-19(11-12-28(24)25)13-18-7-4-8-21(14-18)32-16-17-5-2-1-3-6-17/h1-10,13-15H,11-12,16H2,(H,30,31)/b19-13+
• InChIKey: XQQNKZQUJUNYMB-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{[3-(benzyloxy)phenyl]methylidene}-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• IUPAC Traditional name: (3E)-3-{[3-(benzyloxy)phenyl]methylidene}-9-oxo-1H,2H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• Synonyms: 3-(3-Benzyloxy-benzylidene)-9-oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD04838314
• PubChem SID: 164308129
• PubChem CID: 6297957

CALCULATED PROPERTIES

• Acid pKa: 3.5348177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5298436
• LogD (pH = 7.4): 1.1334705
• Log P: 4.3567696
• Molar Refractivity: 123.6603 cm^3
• Polarizability: 45.472157 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.539

Product Information

• Purity: 95%