2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

C32H32Cl2F2N2O3 — CID 67227225

IUPAC2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cc(F)cc(F)c4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C32H32Cl2F2N2O3/c1-32(2)10-9-21(26(18-32)20-3-5-22(33)6-4-20)19-37-11-13-38(14-12-37)24-7-8-25(31(39)40)28(17-24)41-29-16-23(35)15-27(36)30(29)34/h3-8,15-17H,9-14,18-19H2,1-2H3,(H,39,40)
InChIKeyNDPOQVUVKDNWBK-UHFFFAOYSA-N
MW601.52 g/mol
LogP8.55
Rot. Bonds7

About 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 67227225) has the molecular formula C32H32Cl2F2N2O3 and a molecular weight of 601.52 g/mol. Its IUPAC name is 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
PubChem CID67227225
Molecular FormulaC32H32Cl2F2N2O3
Molecular Weight601.52 g/mol
Exact Mass600.18
IUPAC Name2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cc(F)cc(F)c4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C32H32Cl2F2N2O3/c1-32(2)10-9-21(26(18-32)20-3-5-22(33)6-4-20)19-37-11-13-38(14-12-37)24-7-8-25(31(39)40)28(17-24)41-29-16-23(35)15-27(36)30(29)34/h3-8,15-17H,9-14,18-19H2,1-2H3,(H,39,40)
InChIKeyNDPOQVUVKDNWBK-UHFFFAOYSA-N
XLogP8.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (CID 67227225) is 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cc(F)cc(F)c4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is NDPOQVUVKDNWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F2N2O3/c1-32(2)10-9-21(26(18-32)20-3-5-22(33)6-4-20)19-37-11-13-38(14-12-37)24-7-8-25(31(39)40)28(17-24)41-29-16-23(35)15-27(36)30(29)34/h3-8,15-17H,9-14,18-19H2,1-2H3,(H,39,40).
What are the key properties of 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 601.52 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,5-difluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67227225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).