ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate

C34H38ClFN2O3 — CID 67227805

IUPACethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(F)c1
InChIInChI=1S/C34H38ClFN2O3/c1-4-40-33(39)30-13-12-28(21-32(30)41-29-7-5-6-27(36)20-29)38-18-16-37(17-19-38)23-25-14-15-34(2,3)22-31(25)24-8-10-26(35)11-9-24/h5-13,20-21H,4,14-19,22-23H2,1-3H3
InChIKeyOURXZFAGNBTKEF-UHFFFAOYSA-N
MW577.14 g/mol
LogP8.23
Rot. Bonds8

About ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate (PubChem CID 67227805) has the molecular formula C34H38ClFN2O3 and a molecular weight of 577.14 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate
PubChem CID67227805
Molecular FormulaC34H38ClFN2O3
Molecular Weight577.14 g/mol
Exact Mass576.26
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(F)c1
InChIInChI=1S/C34H38ClFN2O3/c1-4-40-33(39)30-13-12-28(21-32(30)41-29-7-5-6-27(36)20-29)38-18-16-37(17-19-38)23-25-14-15-34(2,3)22-31(25)24-8-10-26(35)11-9-24/h5-13,20-21H,4,14-19,22-23H2,1-3H3
InChIKeyOURXZFAGNBTKEF-UHFFFAOYSA-N
XLogP8.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.14
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate (CID 67227805) is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(F)c1.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate?
The InChIKey is OURXZFAGNBTKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN2O3/c1-4-40-33(39)30-13-12-28(21-32(30)41-29-7-5-6-27(36)20-29)38-18-16-37(17-19-38)23-25-14-15-34(2,3)22-31(25)24-8-10-26(35)11-9-24/h5-13,20-21H,4,14-19,22-23H2,1-3H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate has a molecular weight of 577.14 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)benzoate is sourced from PubChem (CID 67227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).