2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C27H30Cl2N2O3 — CID 142029186

About 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 142029186) has the molecular formula C27H30Cl2N2O3 and a molecular weight of 501.45 g/mol. Its IUPAC name is 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
• PubChem CID: 142029186
• Molecular Formula: C27H30Cl2N2O3
• Molecular Weight: 501.45 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
• SMILES: CC1(C)COC(c2cc3c(OCCCN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3o2)=N1
• InChI: InChI=1S/C27H30Cl2N2O3/c1-27(2)17-33-26(30-27)25-16-20-23(5-3-6-24(20)34-25)32-14-4-11-31-12-9-18(10-13-31)19-7-8-21(28)22(29)15-19/h3,5-8,15-16,18H,4,9-14,17H2,1-2H3
• InChIKey: DBTBBFNLQOFPKR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 47.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?

The IUPAC name of 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 142029186) is 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

What is the SMILES notation for 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?

The canonical SMILES for 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cc3c(OCCCN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3o2)=N1.

What is the InChIKey of 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?

The InChIKey is DBTBBFNLQOFPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O3/c1-27(2)17-33-26(30-27)25-16-20-23(5-3-6-24(20)34-25)32-14-4-11-31-12-9-18(10-13-31)19-7-8-21(28)22(29)15-19/h3,5-8,15-16,18H,4,9-14,17H2,1-2H3.

What are the key properties of 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?

2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 501.45 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 142029186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).