ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate

C24H23ClFN3O2 — CID 4986435

IUPACethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
SMILESCCOC(=O)C(C#N)=CC=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23ClFN3O2/c1-2-31-24(30)19(17-27)5-12-23(18-3-6-20(25)7-4-18)29-15-13-28(14-16-29)22-10-8-21(26)9-11-22/h3-12H,2,13-16H2,1H3
InChIKeyWVHIJAMYZBXHNF-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.66
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate

ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate (PubChem CID 4986435) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
PubChem CID4986435
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Nameethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
SMILESCCOC(=O)C(C#N)=CC=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23ClFN3O2/c1-2-31-24(30)19(17-27)5-12-23(18-3-6-20(25)7-4-18)29-15-13-28(14-16-29)22-10-8-21(26)9-11-22/h3-12H,2,13-16H2,1H3
InChIKeyWVHIJAMYZBXHNF-UHFFFAOYSA-N
XLogP4.66
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.66
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'}

Analyze ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
CID 3842366
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
CID 58257583
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854768
2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
CID 6003619
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate (CID 4986435) is ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate is CCOC(=O)C(C#N)=CC=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate?
The InChIKey is WVHIJAMYZBXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-2-31-24(30)19(17-27)5-12-23(18-3-6-20(25)7-4-18)29-15-13-28(14-16-29)22-10-8-21(26)9-11-22/h3-12H,2,13-16H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate?
ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate has a molecular weight of 439.92 g/mol, XLogP of 4.66, 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-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 4986435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).