4-chlorobutyl 2-phenylquinoline-4-carboxylate

C20H18ClNO2 — CID 166607303

IUPAC4-chlorobutyl 2-phenylquinoline-4-carboxylate
SMILESO=C(OCCCCCl)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H18ClNO2/c21-12-6-7-13-24-20(23)17-14-19(15-8-2-1-3-9-15)22-18-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2
InChIKeyRFJFEWDGPDHBRJ-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.08
Rot. Bonds6

About 4-chlorobutyl 2-phenylquinoline-4-carboxylate

4-chlorobutyl 2-phenylquinoline-4-carboxylate (PubChem CID 166607303) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-chlorobutyl 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name4-chlorobutyl 2-phenylquinoline-4-carboxylate
PubChem CID166607303
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name4-chlorobutyl 2-phenylquinoline-4-carboxylate
SMILESO=C(OCCCCCl)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H18ClNO2/c21-12-6-7-13-24-20(23)17-14-19(15-8-2-1-3-9-15)22-18-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2
InChIKeyRFJFEWDGPDHBRJ-UHFFFAOYSA-N
XLogP5.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
2-chloroprop-2-enyl 2-phenylquinoline-4-carboxylate
CID 16569364
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate
CID 7866960
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
2-hydroxyethyl 2-pyridin-2-ylquinoline-4-carboxylate
CID 54142330
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl 2-phenylquinoline-4-carboxylate?
The IUPAC name of 4-chlorobutyl 2-phenylquinoline-4-carboxylate (CID 166607303) is 4-chlorobutyl 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for 4-chlorobutyl 2-phenylquinoline-4-carboxylate?
The canonical SMILES for 4-chlorobutyl 2-phenylquinoline-4-carboxylate is O=C(OCCCCCl)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-chlorobutyl 2-phenylquinoline-4-carboxylate?
The InChIKey is RFJFEWDGPDHBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c21-12-6-7-13-24-20(23)17-14-19(15-8-2-1-3-9-15)22-18-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2.
What are the key properties of 4-chlorobutyl 2-phenylquinoline-4-carboxylate?
4-chlorobutyl 2-phenylquinoline-4-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 166607303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).