8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56441
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: n1c2c(c(cc1c1cc(OCCC)ccc1)C(=O)Cl)cccc2C
• Canonical SMILES: CCCOc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H18ClNO2/c1-3-10-24-15-8-5-7-14(11-15)18-12-17(20(21)23)16-9-4-6-13(2)19(16)22-18/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: UZIKITFGATYHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 8-Methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421218
• PubChem SID: 162061204
• PubChem CID: 46779345

CALCULATED PROPERTIES

• Molar Refractivity: 96.6352 cm^3
• Polarizability: 39.65401 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.589947
• LogD (pH = 7.4): 5.5899687
• Log P: 5.589969

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false