(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate

C29H28ClNO2 — CID 3993982

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C29H28ClNO2/c1-18-14-20(29(3,4)5)15-19(2)24(18)17-33-28(32)23-16-27(22-11-6-8-12-25(22)30)31-26-13-9-7-10-21(23)26/h6-16H,17H2,1-5H3
InChIKeyYWHXTOQPLCXUJS-UHFFFAOYSA-N
MW458.00 g/mol
LogP7.83
Rot. Bonds4

About (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate

(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 3993982) has the molecular formula C29H28ClNO2 and a molecular weight of 458.00 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID3993982
Molecular FormulaC29H28ClNO2
Molecular Weight458.00 g/mol
Exact Mass457.18
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C29H28ClNO2/c1-18-14-20(29(3,4)5)15-19(2)24(18)17-33-28(32)23-16-27(22-11-6-8-12-25(22)30)31-26-13-9-7-10-21(23)26/h6-16H,17H2,1-5H3
InChIKeyYWHXTOQPLCXUJS-UHFFFAOYSA-N
XLogP7.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2373664
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8663404
phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate
CID 23937506
(2,6-dichlorophenyl)methyl 2-methylquinoline-4-carboxylate
CID 2432200
[2-(diethylamino)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2092168
1,2,4-oxadiazol-3-ylmethyl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 17493068
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 16569056
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4317216
benzhydryl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126189047
ethyl 2-(4-methylnaphthalen-1-yl)quinoline-4-carboxylate
CID 91689284

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 3993982) is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is YWHXTOQPLCXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO2/c1-18-14-20(29(3,4)5)15-19(2)24(18)17-33-28(32)23-16-27(22-11-6-8-12-25(22)30)31-26-13-9-7-10-21(23)26/h6-16H,17H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 458.00 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3993982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).