(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate

C19H18ClNO2 — CID 698306

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H18ClNO2/c1-12-11-19(2,3)21-17-9-8-15(10-16(12)17)23-18(22)13-4-6-14(20)7-5-13/h4-11,21H,1-3H3
InChIKeyRUPUCWYRDHVEEG-UHFFFAOYSA-N
MW327.81 g/mol
LogP5.17
Rot. Bonds2

About (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate

(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate (PubChem CID 698306) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate
PubChem CID698306
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C19H18ClNO2/c1-12-11-19(2,3)21-17-9-8-15(10-16(12)17)23-18(22)13-4-6-14(20)7-5-13/h4-11,21H,1-3H3
InChIKeyRUPUCWYRDHVEEG-UHFFFAOYSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
CID 25008317
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
CID 58505031
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate
CID 6541641
(2,2,4-trimethyl-1H-quinolin-6-yl) N-cyclohexylcarbamate
CID 737972
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
CID 2294173
6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
CID 67924358
2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
CID 167531367
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate (CID 698306) is (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate is CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate?
The InChIKey is RUPUCWYRDHVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-12-11-19(2,3)21-17-9-8-15(10-16(12)17)23-18(22)13-4-6-14(20)7-5-13/h4-11,21H,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate has a molecular weight of 327.81 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate is sourced from PubChem (CID 698306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).