[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate

C22H13ClN2O4 — CID 39114030

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
SMILESN#C/C(=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H13ClN2O4/c23-19-5-1-3-16(12-19)18(14-24)11-15-7-9-21(10-8-15)29-22(26)17-4-2-6-20(13-17)25(27)28/h1-13H/b18-11-
InChIKeyYQTGCDFWWRMANV-WQRHYEAKSA-N
MW404.81 g/mol
LogP5.53
Rot. Bonds5

About [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate (PubChem CID 39114030) has the molecular formula C22H13ClN2O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
PubChem CID39114030
Molecular FormulaC22H13ClN2O4
Molecular Weight404.81 g/mol
Exact Mass404.06
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
SMILESN#C/C(=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H13ClN2O4/c23-19-5-1-3-16(12-19)18(14-24)11-15-7-9-21(10-8-15)29-22(26)17-4-2-6-20(13-17)25(27)28/h1-13H/b18-11-
InChIKeyYQTGCDFWWRMANV-WQRHYEAKSA-N
XLogP5.53
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.81
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
CID 4054621
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate (CID 39114030) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate is N#C/C(=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate?
The InChIKey is YQTGCDFWWRMANV-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H13ClN2O4/c23-19-5-1-3-16(12-19)18(14-24)11-15-7-9-21(10-8-15)29-22(26)17-4-2-6-20(13-17)25(27)28/h1-13H/b18-11-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate has a molecular weight of 404.81 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 39114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).