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

C21H22FNO2 — CID 45484211

IUPAC[1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/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
InChIKeyVBHXQBLWWZAUIA-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.95
Rot. Bonds3

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

[1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (PubChem CID 45484211) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
PubChem CID45484211
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name[1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/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
InChIKeyVBHXQBLWWZAUIA-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.95
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-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate (CID 45484211) is [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
The InChIKey is VBHXQBLWWZAUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/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-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate?
[1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate has a molecular weight of 339.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate is sourced from PubChem (CID 45484211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).