ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate

C28H35ClN2O2 — CID 25140338

IUPACethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C/C3=C(\c4ccc(Cl)cc4)CCCCCC3)CC2)cc1
InChIInChI=1S/C28H35ClN2O2/c1-2-33-28(32)23-11-15-26(16-12-23)31-19-17-30(18-20-31)21-24-7-5-3-4-6-8-27(24)22-9-13-25(29)14-10-22/h9-16H,2-8,17-21H2,1H3/b27-24-
InChIKeyHBVSJQAKRPVUIN-PNHLSOANSA-N
MW467.05 g/mol
LogP6.45
Rot. Bonds6

About ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate

ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 25140338) has the molecular formula C28H35ClN2O2 and a molecular weight of 467.05 g/mol. Its IUPAC name is ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
PubChem CID25140338
Molecular FormulaC28H35ClN2O2
Molecular Weight467.05 g/mol
Exact Mass466.24
IUPAC Nameethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C/C3=C(\c4ccc(Cl)cc4)CCCCCC3)CC2)cc1
InChIInChI=1S/C28H35ClN2O2/c1-2-33-28(32)23-11-15-26(16-12-23)31-19-17-30(18-20-31)21-24-7-5-3-4-6-8-27(24)22-9-13-25(29)14-10-22/h9-16H,2-8,17-21H2,1H3/b27-24-
InChIKeyHBVSJQAKRPVUIN-PNHLSOANSA-N
XLogP6.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155047586
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25139193
4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde
CID 91118740
ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227283
ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 164982138
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162372942
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 46842583
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate (CID 25140338) is ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C/C3=C(\c4ccc(Cl)cc4)CCCCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is HBVSJQAKRPVUIN-PNHLSOANSA-N. The full InChI is InChI=1S/C28H35ClN2O2/c1-2-33-28(32)23-11-15-26(16-12-23)31-19-17-30(18-20-31)21-24-7-5-3-4-6-8-27(24)22-9-13-25(29)14-10-22/h9-16H,2-8,17-21H2,1H3/b27-24-.
What are the key properties of ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 467.05 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 25140338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).