(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C20H15ClFN3O6 — CID 55572840

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H15ClFN3O6/c1-2-30-17-6-11(9-23)5-14(21)19(17)31-20(27)12-7-18(26)24(10-12)13-3-4-15(22)16(8-13)25(28)29/h3-6,8,12H,2,7,10H2,1H3
InChIKeyJRTKAURDHJPLMX-UHFFFAOYSA-N
MW447.81 g/mol
LogP3.62
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55572840) has the molecular formula C20H15ClFN3O6 and a molecular weight of 447.81 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55572840
Molecular FormulaC20H15ClFN3O6
Molecular Weight447.81 g/mol
Exact Mass447.06
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H15ClFN3O6/c1-2-30-17-6-11(9-23)5-14(21)19(17)31-20(27)12-7-18(26)24(10-12)13-3-4-15(22)16(8-13)25(28)29/h3-6,8,12H,2,7,10H2,1H3
InChIKeyJRTKAURDHJPLMX-UHFFFAOYSA-N
XLogP3.62
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55537297
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 55807852
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
CID 55377146
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059595
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 55572840) is (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1cc(C#N)cc(Cl)c1OC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JRTKAURDHJPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O6/c1-2-30-17-6-11(9-23)5-14(21)19(17)31-20(27)12-7-18(26)24(10-12)13-3-4-15(22)16(8-13)25(28)29/h3-6,8,12H,2,7,10H2,1H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 447.81 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55572840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).