1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone

C20H18Cl4O4 — CID 18429564

About 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone (PubChem CID 18429564) has the molecular formula C20H18Cl4O4 and a molecular weight of 464.17 g/mol. Its IUPAC name is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone
• PubChem CID: 18429564
• Molecular Formula: C20H18Cl4O4
• Molecular Weight: 464.17 g/mol
• Exact Mass: 462.00
• IUPAC Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone
• SMILES: CC(=O)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
• InChI: InChI=1S/C20H18Cl4O4/c1-13(25)14-3-5-15(6-4-14)26-8-2-9-28-20-17(21)11-16(12-18(20)22)27-10-7-19(23)24/h3-7,11-12H,2,8-10H2,1H3
• InChIKey: LOJKZJILYXIWNF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.17
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone?

The IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone (CID 18429564) is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone?

The canonical SMILES for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.

What is the InChIKey of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone?

The InChIKey is LOJKZJILYXIWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4O4/c1-13(25)14-3-5-15(6-4-14)26-8-2-9-28-20-17(21)11-16(12-18(20)22)27-10-7-19(23)24/h3-7,11-12H,2,8-10H2,1H3.

What are the key properties of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone?

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone has a molecular weight of 464.17 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone is sourced from PubChem (CID 18429564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).