2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride

C20H17Cl2NO — CID 46779410

IUPAC2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C20H17Cl2NO/c1-20(2,3)13-6-4-12(5-7-13)18-11-16(19(22)24)15-10-14(21)8-9-17(15)23-18/h4-11H,1-3H3
InChIKeyXYVQIYYMOQMQNI-UHFFFAOYSA-N
MW358.27 g/mol
LogP6.23
Rot. Bonds2

About 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride

2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride (PubChem CID 46779410) has the molecular formula C20H17Cl2NO and a molecular weight of 358.27 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
PubChem CID46779410
Molecular FormulaC20H17Cl2NO
Molecular Weight358.27 g/mol
Exact Mass357.07
IUPAC Name2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C20H17Cl2NO/c1-20(2,3)13-6-4-12(5-7-13)18-11-16(19(22)24)15-10-14(21)8-9-17(15)23-18/h4-11H,1-3H3
InChIKeyXYVQIYYMOQMQNI-UHFFFAOYSA-N
XLogP6.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
6-chloro-2-(4-fluorophenyl)quinoline-4-carboxylic acid
CID 3899945
6-chloro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3789667
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4317216
2-(4-chlorophenyl)-6,7-dimethylquinoline-4-carboxylic acid
CID 18073531
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
6-chloro-2-(2,5-dimethoxyphenyl)quinoline-4-carbonyl chloride
CID 46779420
6-acetamido-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 18073438
1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea
CID 22305853
2-(3,4-dichlorophenyl)quinoline-4-carbonyl chloride
CID 46779248

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride?
The IUPAC name of 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride (CID 46779410) is 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride is CC(C)(C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride?
The InChIKey is XYVQIYYMOQMQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO/c1-20(2,3)13-6-4-12(5-7-13)18-11-16(19(22)24)15-10-14(21)8-9-17(15)23-18/h4-11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride?
2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride has a molecular weight of 358.27 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride is sourced from PubChem (CID 46779410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).