(3E)-3-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

• ChemBase ID: 252218
• Molecular Formular: C27H22N2O5
• Molecular Mass: 454.47398
• Monoisotopic Mass: 454.15287181
• SMILES: n12c(nc3c(c1=O)ccc(C(=O)O)c3)/C(=C/c1cc(OCc3ccccc3)c(cc1)OC)/CC2
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)/C=C/1\CCn2c1nc1cc(ccc1c2=O)C(=O)O
• InChI: InChI=1S/C27H22N2O5/c1-33-23-10-7-18(14-24(23)34-16-17-5-3-2-4-6-17)13-19-11-12-29-25(19)28-22-15-20(27(31)32)8-9-21(22)26(29)30/h2-10,13-15H,11-12,16H2,1H3,(H,31,32)/b19-13+
• InChIKey: UBOAOYDJKYUKAF-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• IUPAC Traditional name: (3E)-3-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-9-oxo-1H,2H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• Synonyms: 3-(3-Benzyloxy-4-methoxy-benzylidene)-9-oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD04838319
• PubChem SID: 164308128
• PubChem CID: 5981192

CALCULATED PROPERTIES

• Acid pKa: 3.5346775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3721554
• LogD (pH = 7.4): 0.9757934
• Log P: 4.199338
• Molar Refractivity: 130.1235 cm^3
• Polarizability: 47.997135 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.278

Product Information

• Purity: 95%