1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone

C21H21Cl4NO4 — CID 20872266

About 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone

1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone (PubChem CID 20872266) has the molecular formula C21H21Cl4NO4 and a molecular weight of 493.21 g/mol. Its IUPAC name is 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone
• PubChem CID: 20872266
• Molecular Formula: C21H21Cl4NO4
• Molecular Weight: 493.21 g/mol
• Exact Mass: 491.02
• IUPAC Name: 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone
• SMILES: CC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ncc(C)cc1Cl
• InChI: InChI=1S/C21H21Cl4NO4/c1-13-9-18(23)21(26-12-13)30-7-4-3-6-29-20-16(14(2)27)10-15(11-17(20)22)28-8-5-19(24)25/h5,9-12H,3-4,6-8H2,1-2H3
• InChIKey: OKBPBJWXLRDNJR-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.21
LogP ≤ 5	6.84
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 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone?

The IUPAC name of 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone (CID 20872266) is 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone.

What is the SMILES notation for 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone?

The canonical SMILES for 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone is CC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ncc(C)cc1Cl.

What is the InChIKey of 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone?

The InChIKey is OKBPBJWXLRDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl4NO4/c1-13-9-18(23)21(26-12-13)30-7-4-3-6-29-20-16(14(2)27)10-15(11-17(20)22)28-8-5-19(24)25/h5,9-12H,3-4,6-8H2,1-2H3.

What are the key properties of 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone?

1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone has a molecular weight of 493.21 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)phenyl]ethanone is sourced from PubChem (CID 20872266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).