methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

C27H32BrClN2O2 — CID 67227206

IUPACmethyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Br
InChIInChI=1S/C27H32BrClN2O2/c1-27(2)11-10-20(24(17-27)19-4-6-21(29)7-5-19)18-30-12-14-31(15-13-30)22-8-9-23(25(28)16-22)26(32)33-3/h4-9,16H,10-15,17-18H2,1-3H3
InChIKeySVHOIUHQTHVYCU-UHFFFAOYSA-N
MW531.92 g/mol
LogP6.68
Rot. Bonds5

About methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 67227206) has the molecular formula C27H32BrClN2O2 and a molecular weight of 531.92 g/mol. Its IUPAC name is methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
PubChem CID67227206
Molecular FormulaC27H32BrClN2O2
Molecular Weight531.92 g/mol
Exact Mass530.13
IUPAC Namemethyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Br
InChIInChI=1S/C27H32BrClN2O2/c1-27(2)11-10-20(24(17-27)19-4-6-21(29)7-5-19)18-30-12-14-31(15-13-30)22-8-9-23(25(28)16-22)26(32)33-3/h4-9,16H,10-15,17-18H2,1-3H3
InChIKeySVHOIUHQTHVYCU-UHFFFAOYSA-N
XLogP6.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate
CID 67227063
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
CID 68666414
methyl 2-[2-chloro-3-(methoxymethoxy)phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67226669
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate
CID 58278195
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate
CID 67226724
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate
CID 166818013
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
CID 67227810

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (CID 67227206) is methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is SVHOIUHQTHVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClN2O2/c1-27(2)11-10-20(24(17-27)19-4-6-21(29)7-5-19)18-30-12-14-31(15-13-30)22-8-9-23(25(28)16-22)26(32)33-3/h4-9,16H,10-15,17-18H2,1-3H3.
What are the key properties of methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 531.92 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 67227206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).