4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid

C22H25ClN2O2 — CID 6437849

IUPAC4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
InChIKeyYQIGCNRBMYEJID-OWOJBTEDSA-N
MW384.91 g/mol
LogP3.91
Rot. Bonds7

About 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid

4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid (PubChem CID 6437849) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid
PubChem CID6437849
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
InChIKeyYQIGCNRBMYEJID-OWOJBTEDSA-N
XLogP3.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Haloperidol
CID 3559
4-[2-[4-[3-(4-Chlorophenyl)-2-propenyl]-1-piperazinyl]ethyl]benzoic acid sulfate
CID 71312050
4-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-1-(2-fluorophenyl)butan-1-one
CID 71315272
5-(4-(4-CL-Phenyl)-4-hydroxy-piperidin-1-YL)-1-(4-fluoro-phenyl)-pentan-1-one
CID 4466165
3-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)propan-1-one
CID 21390740
4-(2-(4-(3-(4-Chlorophenyl)-2-propen-1-yl)-1-piperazinyl)ethyl)benzoic acid
CID 114892
4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-one
CID 168294904
Chlorohaloperidol
CID 173712
4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1-phenyl-butan-1-one
CID 11696150
1-(4-Chlorophenyl)-4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 23731422
4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3-fluorophenyl)butan-1-one
CID 46228604
4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid
CID 46905356

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid (CID 6437849) is 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid?
The InChIKey is YQIGCNRBMYEJID-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+.
What are the key properties of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid?
4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid has a molecular weight of 384.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 6437849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).