4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid

C34H35ClFN3O3 — CID 67225991

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid (PubChem CID 67225991) has the molecular formula C34H35ClFN3O3 and a molecular weight of 588.12 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid
• PubChem CID: 67225991
• Molecular Formula: C34H35ClFN3O3
• Molecular Weight: 588.12 g/mol
• Exact Mass: 587.24
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H35ClFN3O3/c1-34(2)13-11-23(28(20-34)22-3-5-24(35)6-4-22)21-38-15-17-39(18-16-38)25-7-8-27(33(40)41)31(19-25)42-30-10-9-29-26(32(30)36)12-14-37-29/h3-10,12,14,19,37H,11,13,15-18,20-21H2,1-2H3,(H,40,41)
• InChIKey: CFUUAQPIJFJEKB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.12
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid (CID 67225991) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid?

The InChIKey is CFUUAQPIJFJEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O3/c1-34(2)13-11-23(28(20-34)22-3-5-24(35)6-4-22)21-38-15-17-39(18-16-38)25-7-8-27(33(40)41)31(19-25)42-30-10-9-29-26(32(30)36)12-14-37-29/h3-10,12,14,19,37H,11,13,15-18,20-21H2,1-2H3,(H,40,41).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid has a molecular weight of 588.12 g/mol, XLogP of 8.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(4-fluoro-1H-indol-5-yl)oxy]benzoic acid is sourced from PubChem (CID 67225991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).