methyl 2-(3-{3-[(7-chloroquinolin-2-yl)(thiophen-2-yl)methyl]phenyl}-3-oxopropyl)benzoate

• ChemBase ID: 287353
• Molecular Formular: C31H24ClNO3S
• Molecular Mass: 526.04516
• Monoisotopic Mass: 525.11654231
• SMILES: O=C(OC)c1ccccc1CCC(=O)c1cccc(C(c2nc3cc(Cl)ccc3cc2)c2cccs2)c1
• Canonical SMILES: COC(=O)c1ccccc1CCC(=O)c1cccc(c1)C(c1ccc2c(n1)cc(cc2)Cl)c1cccs1
• InChI: InChI=1S/C31H24ClNO3S/c1-36-31(35)25-9-3-2-6-20(25)13-16-28(34)22-7-4-8-23(18-22)30(29-10-5-17-37-29)26-15-12-21-11-14-24(32)19-27(21)33-26/h2-12,14-15,17-19,30H,13,16H2,1H3
• InChIKey: DQMBOQPCRMUNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{3-[(7-chloroquinolin-2-yl)(thiophen-2-yl)methyl]phenyl}-3-oxopropyl)benzoate
• IUPAC Traditional name: methyl 2-(3-{3-[(7-chloroquinolin-2-yl)(thiophen-2-yl)methyl]phenyl}-3-oxopropyl)benzoate
• Synonyms: Methyl 2-(3-(3-((7-chloroquinolin-2-yl)(thiophen-2-yl)methyl)phenyl)-3-oxopropyl)benzoate

Database IDs

• CAS Number: 133791-17-0
• MDL Number: MFCD08063844
• PubChem SID: 180672884
• PubChem CID: 70700201

CALCULATED PROPERTIES

• Acid pKa: 16.0785
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.130055
• LogD (pH = 7.4): 8.130356
• Log P: 8.13036
• Molar Refractivity: 147.4079 cm^3
• Polarizability: 57.992027 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%