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

C27H33ClN2O3 — CID 170329367

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1O
InChIInChI=1S/C27H33ClN2O3/c1-27(2)11-10-20(24(17-27)19-4-6-21(28)7-5-19)18-29-12-14-30(15-13-29)22-8-9-23(25(31)16-22)26(32)33-3/h4-9,16,31H,10-15,17-18H2,1-3H3
InChIKeyLLTVWOMFUDMGET-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.62
Rot. Bonds5

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

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate (PubChem CID 170329367) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
PubChem CID170329367
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1O
InChIInChI=1S/C27H33ClN2O3/c1-27(2)11-10-20(24(17-27)19-4-6-21(28)7-5-19)18-29-12-14-30(15-13-29)22-8-9-23(25(31)16-22)26(32)33-3/h4-9,16,31H,10-15,17-18H2,1-3H3
InChIKeyLLTVWOMFUDMGET-UHFFFAOYSA-N
XLogP5.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate (CID 170329367) is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1O.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate?
The InChIKey is LLTVWOMFUDMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-27(2)11-10-20(24(17-27)19-4-6-21(28)7-5-19)18-29-12-14-30(15-13-29)22-8-9-23(25(31)16-22)26(32)33-3/h4-9,16,31H,10-15,17-18H2,1-3H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate?
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate has a molecular weight of 469.03 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate is sourced from PubChem (CID 170329367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).