4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C34H41ClN2O4 — CID 170330393

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 170330393) has the molecular formula C34H41ClN2O4 and a molecular weight of 577.17 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid
• PubChem CID: 170330393
• Molecular Formula: C34H41ClN2O4
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid
• SMILES: CC1(C)CCC(CN2CCN(C3(C)C=CC(C(=O)O)=C(Oc4ccccc4CO)C3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H41ClN2O4/c1-33(2)14-12-25(29(20-33)24-8-10-27(35)11-9-24)22-36-16-18-37(19-17-36)34(3)15-13-28(32(39)40)31(21-34)41-30-7-5-4-6-26(30)23-38/h4-11,13,15,38H,12,14,16-23H2,1-3H3,(H,39,40)
• InChIKey: PIHPJUIWSBJIAO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 170330393) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1(C)CCC(CN2CCN(C3(C)C=CC(C(=O)O)=C(Oc4ccccc4CO)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-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

The InChIKey is PIHPJUIWSBJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O4/c1-33(2)14-12-25(29(20-33)24-8-10-27(35)11-9-24)22-36-16-18-37(19-17-36)34(3)15-13-28(32(39)40)31(21-34)41-30-7-5-4-6-26(30)23-38/h4-11,13,15,38H,12,14,16-23H2,1-3H3,(H,39,40).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 577.17 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 170330393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).