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

C22H25ClN2O2 — CID 54758559

IUPAC4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate
SMILESO=C([O-])c1ccc(CC[NH+]2CCN(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
LogP1.16
Rot. Bonds7

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

4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate (PubChem CID 54758559) 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-ium-1-yl]ethyl]benzoate.

Molecular Properties

Compound Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate
PubChem CID54758559
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate
SMILESO=C([O-])c1ccc(CC[NH+]2CCN(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
XLogP1.16
TPSA47.81 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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate with MolForge

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Related Compounds

4-[2-[4-[3-(4-Chlorophenyl)-2-propenyl]-1-piperazinyl]ethyl]benzoic acid sulfate
CID 71312050
BM 15766
CID 6437849
4-(2-(4-(3-(4-Chlorophenyl)-2-propen-1-yl)-1-piperazinyl)ethyl)benzoic acid
CID 114892
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
4-{[(4-Chlorobenzyl)amino]methyl}benzoic acid
CID 4719964
Ethyl 4-[2-[4-[3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzoate
CID 53787145
Piperidinium p-chlorobenzoate-d2
CID 129664055
Piperidinium p-chlorobenzoate
CID 129664244
Piperidinium p-chlorobenzoate piperidinium p-chlorobenzoate-d2
CID 129731760
4-(4-Chlorophenyl)-4-hydroxypiperidinium benzoate
CID 139081280
4-Chlorobenzoate;dibenzylazanium
CID 139146772
4-[[2-(4-Chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid
CID 106699934

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate?
The IUPAC name of 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate (CID 54758559) is 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate.
What is the SMILES notation for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate?
The canonical SMILES for 4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate is O=C([O-])c1ccc(CC[NH+]2CCN(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-ium-1-yl]ethyl]benzoate?
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-ium-1-yl]ethyl]benzoate?
4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-ium-1-yl]ethyl]benzoate has a molecular weight of 384.91 g/mol, XLogP of 1.16, 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-ium-1-yl]ethyl]benzoate is sourced from PubChem (CID 54758559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).