[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate

C20H18ClNO6 — CID 53386632

IUPAC[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
SMILESCCOC(=O)/C(=C\[C@H](C[N+](=O)[O-])c1ccccc1Cl)OC(=O)c1ccccc1
InChIInChI=1S/C20H18ClNO6/c1-2-27-20(24)18(28-19(23)14-8-4-3-5-9-14)12-15(13-22(25)26)16-10-6-7-11-17(16)21/h3-12,15H,2,13H2,1H3/b18-12+/t15-/m1/s1
InChIKeyBRRRGTIXFGYAGM-GYZOOYGHSA-N
MW403.82 g/mol
LogP4.00
Rot. Bonds8

About [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate

[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate (PubChem CID 53386632) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
PubChem CID53386632
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
SMILESCCOC(=O)/C(=C\[C@H](C[N+](=O)[O-])c1ccccc1Cl)OC(=O)c1ccccc1
InChIInChI=1S/C20H18ClNO6/c1-2-27-20(24)18(28-19(23)14-8-4-3-5-9-14)12-15(13-22(25)26)16-10-6-7-11-17(16)21/h3-12,15H,2,13H2,1H3/b18-12+/t15-/m1/s1
InChIKeyBRRRGTIXFGYAGM-GYZOOYGHSA-N
XLogP4.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate
CID 53467894
[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
CID 53468118
[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate
CID 56655292
propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
CID 101474413
[3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate
CID 3527756
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
CID 22437394
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
CID 117065643
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate?
The IUPAC name of [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate (CID 53386632) is [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate.
What is the SMILES notation for [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate?
The canonical SMILES for [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate is CCOC(=O)/C(=C\[C@H](C[N+](=O)[O-])c1ccccc1Cl)OC(=O)c1ccccc1.
What is the InChIKey of [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate?
The InChIKey is BRRRGTIXFGYAGM-GYZOOYGHSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-2-27-20(24)18(28-19(23)14-8-4-3-5-9-14)12-15(13-22(25)26)16-10-6-7-11-17(16)21/h3-12,15H,2,13H2,1H3/b18-12+/t15-/m1/s1.
What are the key properties of [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate?
[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate has a molecular weight of 403.82 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate is sourced from PubChem (CID 53386632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).