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

C34H37ClF2N2O3 — CID 67228120

IUPACethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(F)c1F
InChIInChI=1S/C34H37ClF2N2O3/c1-4-41-33(40)27-13-12-26(20-31(27)42-30-7-5-6-29(36)32(30)37)39-18-16-38(17-19-39)22-24-14-15-34(2,3)21-28(24)23-8-10-25(35)11-9-23/h5-13,20H,4,14-19,21-22H2,1-3H3
InChIKeyMKMAQHLQQKYUCD-UHFFFAOYSA-N
MW595.13 g/mol
LogP8.37
Rot. Bonds8

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

ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate (PubChem CID 67228120) has the molecular formula C34H37ClF2N2O3 and a molecular weight of 595.13 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate
PubChem CID67228120
Molecular FormulaC34H37ClF2N2O3
Molecular Weight595.13 g/mol
Exact Mass594.25
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(F)c1F
InChIInChI=1S/C34H37ClF2N2O3/c1-4-41-33(40)27-13-12-26(20-31(27)42-30-7-5-6-29(36)32(30)37)39-18-16-38(17-19-39)22-24-14-15-34(2,3)21-28(24)23-8-10-25(35)11-9-23/h5-13,20H,4,14-19,21-22H2,1-3H3
InChIKeyMKMAQHLQQKYUCD-UHFFFAOYSA-N
XLogP8.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 58.37
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-(2,3-difluorophenoxy)benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate (CID 67228120) is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(F)c1F.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?
The InChIKey is MKMAQHLQQKYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF2N2O3/c1-4-41-33(40)27-13-12-26(20-31(27)42-30-7-5-6-29(36)32(30)37)39-18-16-38(17-19-39)22-24-14-15-34(2,3)21-28(24)23-8-10-25(35)11-9-23/h5-13,20H,4,14-19,21-22H2,1-3H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate has a molecular weight of 595.13 g/mol, XLogP of 8.37, 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-(2,3-difluorophenoxy)benzoate is sourced from PubChem (CID 67228120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).