ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate

C24H24ClN3O2 — CID 5112594

IUPACethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
SMILESCCOC(=O)C(C#N)=CC=C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24ClN3O2/c1-2-30-24(29)20(18-26)10-13-23(19-8-11-21(25)12-9-19)28-16-14-27(15-17-28)22-6-4-3-5-7-22/h3-13H,2,14-17H2,1H3
InChIKeyYBXLVDSYFKMUDN-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.52
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate

ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate (PubChem CID 5112594) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
PubChem CID5112594
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Nameethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
SMILESCCOC(=O)C(C#N)=CC=C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24ClN3O2/c1-2-30-24(29)20(18-26)10-13-23(19-8-11-21(25)12-9-19)28-16-14-27(15-17-28)22-6-4-3-5-7-22/h3-13H,2,14-17H2,1H3
InChIKeyYBXLVDSYFKMUDN-UHFFFAOYSA-N
XLogP4.52
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
CID 4986435
diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
CID 3842366
2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile
CID 6113539
2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
CID 6003619
ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate
CID 5080890
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-cyanoprop-2-enoate
CID 3551814
ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate
CID 27276451
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate (CID 5112594) is ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate is CCOC(=O)C(C#N)=CC=C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate?
The InChIKey is YBXLVDSYFKMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-2-30-24(29)20(18-26)10-13-23(19-8-11-21(25)12-9-19)28-16-14-27(15-17-28)22-6-4-3-5-7-22/h3-13H,2,14-17H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate?
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate has a molecular weight of 421.93 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate is sourced from PubChem (CID 5112594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).