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

C36H42ClN3O4 — CID 68666414

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccccc1C(=O)N(C)C
InChIInChI=1S/C36H42ClN3O4/c1-36(2)17-16-26(31(23-36)25-10-12-27(37)13-11-25)24-39-18-20-40(21-19-39)28-14-15-30(35(42)43-5)33(22-28)44-32-9-7-6-8-29(32)34(41)38(3)4/h6-15,22H,16-21,23-24H2,1-5H3
InChIKeyLREZGYWWEXMATI-UHFFFAOYSA-N
MW616.20 g/mol
LogP7.41
Rot. Bonds8

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

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate (PubChem CID 68666414) has the molecular formula C36H42ClN3O4 and a molecular weight of 616.20 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
PubChem CID68666414
Molecular FormulaC36H42ClN3O4
Molecular Weight616.20 g/mol
Exact Mass615.29
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccccc1C(=O)N(C)C
InChIInChI=1S/C36H42ClN3O4/c1-36(2)17-16-26(31(23-36)25-10-12-27(37)13-11-25)24-39-18-20-40(21-19-39)28-14-15-30(35(42)43-5)33(22-28)44-32-9-7-6-8-29(32)34(41)38(3)4/h6-15,22H,16-21,23-24H2,1-5H3
InChIKeyLREZGYWWEXMATI-UHFFFAOYSA-N
XLogP7.41
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.20
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-hydroxybenzoate
CID 170329367
methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 170583780
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
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-(pyridin-3-ylamino)benzoate
CID 67227063
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
CID 67227810
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
methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate
CID 67227020
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621

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-[2-(dimethylcarbamoyl)phenoxy]benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate (CID 68666414) is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccccc1C(=O)N(C)C.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate?
The InChIKey is LREZGYWWEXMATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O4/c1-36(2)17-16-26(31(23-36)25-10-12-27(37)13-11-25)24-39-18-20-40(21-19-39)28-14-15-30(35(42)43-5)33(22-28)44-32-9-7-6-8-29(32)34(41)38(3)4/h6-15,22H,16-21,23-24H2,1-5H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate?
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate has a molecular weight of 616.20 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-[2-(dimethylcarbamoyl)phenoxy]benzoate is sourced from PubChem (CID 68666414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).