[1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

C21H22ClNO2 — CID 45484210

IUPAC[1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2/c1-14-12-21(3,4)23(13-16-5-7-17(22)8-6-16)20-10-9-18(11-19(14)20)25-15(2)24/h5-12H,13H2,1-4H3
InChIKeySHFZJNYLZBNTIZ-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.47
Rot. Bonds3

About [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

[1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 45484210) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID45484210
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name[1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2/c1-14-12-21(3,4)23(13-16-5-7-17(22)8-6-16)20-10-9-18(11-19(14)20)25-15(2)24/h5-12H,13H2,1-4H3
InChIKeySHFZJNYLZBNTIZ-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-{[ethyl(phenyl)amino]methyl}-7-methyl-2H-chromen-2-one
CID 6462220
7-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-chromen-2-one
CID 9928553
6-chloro-4-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-7-methyl-2H-chromen-2-one
CID 2091540
[1-(4-Chloro-benzyl)-6-methoxy-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10248488
8-(2-Chloro-benzyloxy)-4-methyl-1,2,5,6-tetrahydro-pyrido[1,2-a]quinolin-3-one
CID 11302657
8-(4-Chloro-benzyloxy)-4-methyl-1,2,5,6-tetrahydro-pyrido[1,2-a]quinolin-3-one
CID 11382643
8-(3-Chloro-benzyloxy)-4-methyl-1,2,5,6-tetrahydro-pyrido[1,2-a]quinolin-3-one
CID 11382644
[1-[(4-Cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484198
[1-[(3-Cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484199
[1-[(3-Methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484205
[1-[(4-Fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484211
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate
CID 45484224

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 45484210) is [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is SHFZJNYLZBNTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-14-12-21(3,4)23(13-16-5-7-17(22)8-6-16)20-10-9-18(11-19(14)20)25-15(2)24/h5-12H,13H2,1-4H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 355.87 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 45484210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).