(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

C27H24ClNO2 — CID 4317216

IUPAC(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C27H24ClNO2/c1-27(2,3)20-12-8-18(9-13-20)17-31-26(30)23-16-25(19-10-14-21(28)15-11-19)29-24-7-5-4-6-22(23)24/h4-16H,17H2,1-3H3
InChIKeyUWQAVMHXYIZQLN-UHFFFAOYSA-N
MW429.95 g/mol
LogP7.21
Rot. Bonds4

About (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 4317216) has the molecular formula C27H24ClNO2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID4317216
Molecular FormulaC27H24ClNO2
Molecular Weight429.95 g/mol
Exact Mass429.15
IUPAC Name(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C27H24ClNO2/c1-27(2,3)20-12-8-18(9-13-20)17-31-26(30)23-16-25(19-10-14-21(28)15-11-19)29-24-7-5-4-6-22(23)24/h4-16H,17H2,1-3H3
InChIKeyUWQAVMHXYIZQLN-UHFFFAOYSA-N
XLogP7.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188190
(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 41477143
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3993982
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 4317216) is (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate is CC(C)(C)c1ccc(COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is UWQAVMHXYIZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO2/c1-27(2,3)20-12-8-18(9-13-20)17-31-26(30)23-16-25(19-10-14-21(28)15-11-19)29-24-7-5-4-6-22(23)24/h4-16H,17H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate?
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4317216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).