1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol

C25H35ClN2O3 — CID 3947171

About 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol

1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 3947171) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 3947171
• Molecular Formula: C25H35ClN2O3
• Molecular Weight: 447.02 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol
• SMILES: CCOc1ccccc1N1CCN(CC(O)COc2cc(C)c(Cl)cc2C(C)C)CC1
• InChI: InChI=1S/C25H35ClN2O3/c1-5-30-24-9-7-6-8-23(24)28-12-10-27(11-13-28)16-20(29)17-31-25-14-19(4)22(26)15-21(25)18(2)3/h6-9,14-15,18,20,29H,5,10-13,16-17H2,1-4H3
• InChIKey: CQDOXWKVXQQDDA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol (CID 3947171) is 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol is CCOc1ccccc1N1CCN(CC(O)COc2cc(C)c(Cl)cc2C(C)C)CC1.

What is the InChIKey of 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol?

The InChIKey is CQDOXWKVXQQDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3/c1-5-30-24-9-7-6-8-23(24)28-12-10-27(11-13-28)16-20(29)17-31-25-14-19(4)22(26)15-21(25)18(2)3/h6-9,14-15,18,20,29H,5,10-13,16-17H2,1-4H3.

What are the key properties of 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol?

1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 447.02 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).