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

C33H36ClFN2O3 — CID 67227758

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccccc1F
InChIInChI=1S/C33H36ClFN2O3/c1-33(2)15-14-24(28(21-33)23-8-10-25(34)11-9-23)22-36-16-18-37(19-17-36)26-12-13-27(32(38)39-3)31(20-26)40-30-7-5-4-6-29(30)35/h4-13,20H,14-19,21-22H2,1-3H3
InChIKeyOFPKUKGBDMOUFJ-UHFFFAOYSA-N
MW563.11 g/mol
LogP7.84
Rot. Bonds7

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

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate (PubChem CID 67227758) has the molecular formula C33H36ClFN2O3 and a molecular weight of 563.11 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate
PubChem CID67227758
Molecular FormulaC33H36ClFN2O3
Molecular Weight563.11 g/mol
Exact Mass562.24
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccccc1F
InChIInChI=1S/C33H36ClFN2O3/c1-33(2)15-14-24(28(21-33)23-8-10-25(34)11-9-23)22-36-16-18-37(19-17-36)26-12-13-27(32(38)39-3)31(20-26)40-30-7-5-4-6-29(30)35/h4-13,20H,14-19,21-22H2,1-3H3
InChIKeyOFPKUKGBDMOUFJ-UHFFFAOYSA-N
XLogP7.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-fluorophenoxy)benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate (CID 67227758) is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccccc1F.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate?
The InChIKey is OFPKUKGBDMOUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN2O3/c1-33(2)15-14-24(28(21-33)23-8-10-25(34)11-9-23)22-36-16-18-37(19-17-36)26-12-13-27(32(38)39-3)31(20-26)40-30-7-5-4-6-29(30)35/h4-13,20H,14-19,21-22H2,1-3H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate?
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)benzoate has a molecular weight of 563.11 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 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-(2-fluorophenoxy)benzoate is sourced from PubChem (CID 67227758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).