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

C21H21Cl2NO2 — CID 45484239

IUPAC[1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO2/c1-13-11-21(3,4)24(12-15-5-7-18(22)19(23)9-15)20-8-6-16(10-17(13)20)26-14(2)25/h5-11H,12H2,1-4H3
InChIKeyJATFQDGPVFJBOZ-UHFFFAOYSA-N
MW390.31 g/mol
LogP6.12
Rot. Bonds3

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

[1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 45484239) has the molecular formula C21H21Cl2NO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID45484239
Molecular FormulaC21H21Cl2NO2
Molecular Weight390.31 g/mol
Exact Mass389.09
IUPAC Name[1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO2/c1-13-11-21(3,4)24(12-15-5-7-18(22)19(23)9-15)20-8-6-16(10-17(13)20)26-14(2)25/h5-11H,12H2,1-4H3
InChIKeyJATFQDGPVFJBOZ-UHFFFAOYSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 45484239) is [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is JATFQDGPVFJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO2/c1-13-11-21(3,4)24(12-15-5-7-18(22)19(23)9-15)20-8-6-16(10-17(13)20)26-14(2)25/h5-11H,12H2,1-4H3.
What are the key properties of [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 390.31 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dichlorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 45484239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).