3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol

C23H28Cl2N2O3 — CID 91363250

About 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol

3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol (PubChem CID 91363250) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol
• PubChem CID: 91363250
• Molecular Formula: C23H28Cl2N2O3
• Molecular Weight: 451.39 g/mol
• Exact Mass: 450.15
• IUPAC Name: 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol
• SMILES: CC1(C)Cc2cccc(OC3C(CCCO)NCCN3c3ccc(Cl)cc3Cl)c2O1
• InChI: InChI=1S/C23H28Cl2N2O3/c1-23(2)14-15-5-3-7-20(21(15)30-23)29-22-18(6-4-12-28)26-10-11-27(22)19-9-8-16(24)13-17(19)25/h3,5,7-9,13,18,22,26,28H,4,6,10-12,14H2,1-2H3
• InChIKey: NPIWPYOFMJGCMD-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.39
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol?

The IUPAC name of 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol (CID 91363250) is 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol.

What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol?

The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol is CC1(C)Cc2cccc(OC3C(CCCO)NCCN3c3ccc(Cl)cc3Cl)c2O1.

What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol?

The InChIKey is NPIWPYOFMJGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-23(2)14-15-5-3-7-20(21(15)30-23)29-22-18(6-4-12-28)26-10-11-27(22)19-9-8-16(24)13-17(19)25/h3,5,7-9,13,18,22,26,28H,4,6,10-12,14H2,1-2H3.

What are the key properties of 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol?

3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol has a molecular weight of 451.39 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-dichlorophenyl)-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperazin-2-yl]propan-1-ol is sourced from PubChem (CID 91363250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).