(E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one

C22H20Cl4O4 — CID 87864023

About (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one

(E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one (PubChem CID 87864023) has the molecular formula C22H20Cl4O4 and a molecular weight of 490.21 g/mol. Its IUPAC name is (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one
• PubChem CID: 87864023
• Molecular Formula: C22H20Cl4O4
• Molecular Weight: 490.21 g/mol
• Exact Mass: 488.01
• IUPAC Name: (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
• InChI: InChI=1S/C22H20Cl4O4/c1-15(27)3-4-16-5-7-17(8-6-16)28-10-2-11-30-22-19(23)13-18(14-20(22)24)29-12-9-21(25)26/h3-9,13-14H,2,10-12H2,1H3/b4-3+
• InChIKey: XBVUPPVYPHVZMR-ONEGZZNKSA-N
• XLogP: 7.14
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.21
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one (CID 87864023) is (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one.

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

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

What is the InChIKey of (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one?

The InChIKey is XBVUPPVYPHVZMR-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H20Cl4O4/c1-15(27)3-4-16-5-7-17(8-6-16)28-10-2-11-30-22-19(23)13-18(14-20(22)24)29-12-9-21(25)26/h3-9,13-14H,2,10-12H2,1H3/b4-3+.

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

(E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one has a molecular weight of 490.21 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 87864023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).