[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

C22H22N2O2 — CID 45484199

IUPAC[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C#N)c1
InChIInChI=1S/C22H22N2O2/c1-15-12-22(3,4)24(14-18-7-5-6-17(10-18)13-23)21-9-8-19(11-20(15)21)26-16(2)25/h5-12H,14H2,1-4H3
InChIKeyVQCLIAMLGDKAJK-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.69
Rot. Bonds3

About [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate

[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 45484199) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID45484199
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C#N)c1
InChIInChI=1S/C22H22N2O2/c1-15-12-22(3,4)24(14-18-7-5-6-17(10-18)13-23)21-9-8-19(11-20(15)21)26-16(2)25/h5-12H,14H2,1-4H3
InChIKeyVQCLIAMLGDKAJK-UHFFFAOYSA-N
XLogP4.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyl-7-chloro-2,2,4-trimethylquinolin-6-yl) acetate
CID 53323993
3-(2,2,4-trimethylquinolin-1-yl)benzonitrile
CID 142688351
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
(2R)-N-[(3-cyanophenyl)methyl]-2-methyl-2-phenylmorpholine-4-carboxamide
CID 97090709
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 50866424
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[(8-acetyl-2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 123763589

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 45484199) is [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C#N)c1.
What is the InChIKey of [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is VQCLIAMLGDKAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-12-22(3,4)24(14-18-7-5-6-17(10-18)13-23)21-9-8-19(11-20(15)21)26-16(2)25/h5-12H,14H2,1-4H3.
What are the key properties of [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 346.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 45484199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).