1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

C23H23Cl2N3O4 — CID 22729187

About 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (PubChem CID 22729187) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• PubChem CID: 22729187
• Molecular Formula: C23H23Cl2N3O4
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.11
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• SMILES: Cc1nc(-c2cc3c(OCC(O)CNCCCc4ccc(Cl)c(Cl)c4)cccc3o2)no1
• InChI: InChI=1S/C23H23Cl2N3O4/c1-14-27-23(28-32-14)22-11-17-20(5-2-6-21(17)31-22)30-13-16(29)12-26-9-3-4-15-7-8-18(24)19(25)10-15/h2,5-8,10-11,16,26,29H,3-4,9,12-13H2,1H3
• InChIKey: XKFVFJVAUMIWBW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (CID 22729187) is 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is Cc1nc(-c2cc3c(OCC(O)CNCCCc4ccc(Cl)c(Cl)c4)cccc3o2)no1.

What is the InChIKey of 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The InChIKey is XKFVFJVAUMIWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-14-27-23(28-32-14)22-11-17-20(5-2-6-21(17)31-22)30-13-16(29)12-26-9-3-4-15-7-8-18(24)19(25)10-15/h2,5-8,10-11,16,26,29H,3-4,9,12-13H2,1H3.

What are the key properties of 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol has a molecular weight of 476.36 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 22729187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).