ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate

C19H15FN2O4 — CID 90750396

IUPACethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate
SMILESCCOC(=O)C(c1ccc2ccccc2n1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN2O4/c1-2-26-19(23)18(14-11-13(20)8-10-17(14)22(24)25)16-9-7-12-5-3-4-6-15(12)21-16/h3-11,18H,2H2,1H3
InChIKeyVPURIQBWWYVWGY-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.98
Rot. Bonds5

About ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate

ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate (PubChem CID 90750396) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate
PubChem CID90750396
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Nameethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate
SMILESCCOC(=O)C(c1ccc2ccccc2n1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN2O4/c1-2-26-19(23)18(14-11-13(20)8-10-17(14)22(24)25)16-9-7-12-5-3-4-6-15(12)21-16/h3-11,18H,2H2,1H3
InChIKeyVPURIQBWWYVWGY-UHFFFAOYSA-N
XLogP3.98
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
CID 59840737
ethyl 3-amino-3-quinolin-2-ylpropanoate
CID 64955956
ethyl 3-hydroxy-3-quinolin-2-ylpropanoate
CID 59168927
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate?
The IUPAC name of ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate (CID 90750396) is ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate?
The canonical SMILES for ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate is CCOC(=O)C(c1ccc2ccccc2n1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate?
The InChIKey is VPURIQBWWYVWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-2-26-19(23)18(14-11-13(20)8-10-17(14)22(24)25)16-9-7-12-5-3-4-6-15(12)21-16/h3-11,18H,2H2,1H3.
What are the key properties of ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate?
ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate has a molecular weight of 354.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate is sourced from PubChem (CID 90750396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).