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

C21H21F2NO2 — CID 53321338

IUPAC[1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2NO2/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
InChIKeyILLXQAXNQYEZEI-UHFFFAOYSA-N
MW357.40 g/mol
LogP5.09
Rot. Bonds3

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

[1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 53321338) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID53321338
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name[1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2NO2/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
InChIKeyILLXQAXNQYEZEI-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 55.09
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-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 53321338) is [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is ILLXQAXNQYEZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/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-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 357.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 53321338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).