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

C23H24Cl4O4 — CID 18430231

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

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one (PubChem CID 18430231) has the molecular formula C23H24Cl4O4 and a molecular weight of 506.25 g/mol. Its IUPAC name is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one
• PubChem CID: 18430231
• Molecular Formula: C23H24Cl4O4
• Molecular Weight: 506.25 g/mol
• Exact Mass: 504.04
• IUPAC Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one
• SMILES: CCCCC(=O)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
• InChI: InChI=1S/C23H24Cl4O4/c1-2-3-5-21(28)16-6-8-17(9-7-16)29-11-4-12-31-23-19(24)14-18(15-20(23)25)30-13-10-22(26)27/h6-10,14-15H,2-5,11-13H2,1H3
• InChIKey: BFWDWRIXJLUTBC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.25
LogP ≤ 5	7.91
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]pentan-1-one?

The IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one (CID 18430231) is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one.

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

The canonical SMILES for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one is CCCCC(=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]pentan-1-one?

The InChIKey is BFWDWRIXJLUTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl4O4/c1-2-3-5-21(28)16-6-8-17(9-7-16)29-11-4-12-31-23-19(24)14-18(15-20(23)25)30-13-10-22(26)27/h6-10,14-15H,2-5,11-13H2,1H3.

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

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one has a molecular weight of 506.25 g/mol, XLogP of 7.91, 13 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]pentan-1-one is sourced from PubChem (CID 18430231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).