2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

C39H51ClN2O4Si — CID 170583780

About 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 170583780) has the molecular formula C39H51ClN2O4Si and a molecular weight of 675.39 g/mol. Its IUPAC name is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
• PubChem CID: 170583780
• Molecular Formula: C39H51ClN2O4Si
• Molecular Weight: 675.39 g/mol
• Exact Mass: 674.33
• IUPAC Name: 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccccc4CO[Si](C)(C)C(C)(C)C)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C39H51ClN2O4Si/c1-38(2,3)47(6,7)45-27-30-10-8-9-11-35(30)46-36-24-32(16-17-33(36)37(43)44)42-22-20-41(21-23-42)26-29-18-19-39(4,5)25-34(29)28-12-14-31(40)15-13-28/h8-17,24H,18-23,25-27H2,1-7H3,(H,43,44)
• InChIKey: DVXPWKQDRHDPJL-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.39
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (CID 170583780) is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-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(Oc4ccccc4CO[Si](C)(C)C(C)(C)C)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The InChIKey is DVXPWKQDRHDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClN2O4Si/c1-38(2,3)47(6,7)45-27-30-10-8-9-11-35(30)46-36-24-32(16-17-33(36)37(43)44)42-22-20-41(21-23-42)26-29-18-19-39(4,5)25-34(29)28-12-14-31(40)15-13-28/h8-17,24H,18-23,25-27H2,1-7H3,(H,43,44).

What are the key properties of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 675.39 g/mol, XLogP of 10.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 170583780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).