[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate

C20H16FN3O5 — CID 29486112

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate
SMILESO=C(COC(=O)CCc1ccc2ccccc2n1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O5/c21-16-9-7-15(11-18(16)24(27)28)23-19(25)12-29-20(26)10-8-14-6-5-13-3-1-2-4-17(13)22-14/h1-7,9,11H,8,10,12H2,(H,23,25)
InChIKeyHIKKJFFKOQEARR-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.40
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate (PubChem CID 29486112) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate
PubChem CID29486112
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate
SMILESO=C(COC(=O)CCc1ccc2ccccc2n1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O5/c21-16-9-7-15(11-18(16)24(27)28)23-19(25)12-29-20(26)10-8-14-6-5-13-3-1-2-4-17(13)22-14/h1-7,9,11H,8,10,12H2,(H,23,25)
InChIKeyHIKKJFFKOQEARR-UHFFFAOYSA-N
XLogP3.40
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-quinolin-2-ylpropanoate
CID 29486304
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
N-(4-fluoro-3-nitrophenyl)-4-naphthalen-2-yl-4-oxobutanamide
CID 9077002
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate
CID 43026610
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate (CID 29486112) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate is O=C(COC(=O)CCc1ccc2ccccc2n1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate?
The InChIKey is HIKKJFFKOQEARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5/c21-16-9-7-15(11-18(16)24(27)28)23-19(25)12-29-20(26)10-8-14-6-5-13-3-1-2-4-17(13)22-14/h1-7,9,11H,8,10,12H2,(H,23,25).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate has a molecular weight of 397.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 29486112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).