2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile

C21H19ClN4O4 — CID 26660163

IUPAC2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H19ClN4O4/c22-17-4-7-19(20(15-17)26(28)29)24-10-12-25(13-11-24)21(27)8-3-16-1-5-18(6-2-16)30-14-9-23/h1-8,15H,10-14H2/b8-3+
InChIKeyURVCAPGNEYOPMD-FPYGCLRLSA-N
MW426.86 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 26660163) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID26660163
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H19ClN4O4/c22-17-4-7-19(20(15-17)26(28)29)24-10-12-25(13-11-24)21(27)8-3-16-1-5-18(6-2-16)30-14-9-23/h1-8,15H,10-14H2/b8-3+
InChIKeyURVCAPGNEYOPMD-FPYGCLRLSA-N
XLogP3.51
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43914829
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6277878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 26660163) is 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is URVCAPGNEYOPMD-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-17-4-7-19(20(15-17)26(28)29)24-10-12-25(13-11-24)21(27)8-3-16-1-5-18(6-2-16)30-14-9-23/h1-8,15H,10-14H2/b8-3+.
What are the key properties of 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 426.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 26660163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).