3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride

C19H16Cl3N3O2 — CID 86628181

About 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride

3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride (PubChem CID 86628181) has the molecular formula C19H16Cl3N3O2 and a molecular weight of 424.72 g/mol. Its IUPAC name is 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride.

Molecular Properties

• Compound Name: 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
• PubChem CID: 86628181
• Molecular Formula: C19H16Cl3N3O2
• Molecular Weight: 424.72 g/mol
• Exact Mass: 423.03
• IUPAC Name: 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
• SMILES: CC(Oc1ccc(C#N)cn1)C1CN(C(=O)Cl)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H16Cl3N3O2/c1-11(27-18-5-2-12(7-23)8-24-18)14-9-25(19(22)26)10-15(14)13-3-4-16(20)17(21)6-13/h2-6,8,11,14-15H,9-10H2,1H3
• InChIKey: MLYGYAZWKGBOIZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 66.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?

The IUPAC name of 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride (CID 86628181) is 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride.

What is the SMILES notation for 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?

The canonical SMILES for 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride is CC(Oc1ccc(C#N)cn1)C1CN(C(=O)Cl)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?

The InChIKey is MLYGYAZWKGBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O2/c1-11(27-18-5-2-12(7-23)8-24-18)14-9-25(19(22)26)10-15(14)13-3-4-16(20)17(21)6-13/h2-6,8,11,14-15H,9-10H2,1H3.

What are the key properties of 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride?

3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride has a molecular weight of 424.72 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 86628181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).