2-(3-butoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56443
• Molecular Formular: C21H20ClNO2
• Molecular Mass: 353.842
• Monoisotopic Mass: 353.11825657
• SMILES: n1c2c(c(cc1c1cc(OCCCC)ccc1)C(=O)Cl)cccc2C
• Canonical SMILES: CCCCOc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H20ClNO2/c1-3-4-11-25-16-9-6-8-15(12-16)19-13-18(21(22)24)17-10-5-7-14(2)20(17)23-19/h5-10,12-13H,3-4,11H2,1-2H3
• InChIKey: VFDZNTHZEPGKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-butoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-butoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Butoxyphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421220
• PubChem SID: 162061206
• PubChem CID: 46779347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.034516
• LogD (pH = 7.4): 6.034538
• Log P: 6.034538
• Molar Refractivity: 101.2362 cm^3
• Polarizability: 41.500496 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false