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

C28H24Cl4N2O8 — CID 141447453

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

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one (PubChem CID 141447453) has the molecular formula C28H24Cl4N2O8 and a molecular weight of 658.32 g/mol. Its IUPAC name is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one
• PubChem CID: 141447453
• Molecular Formula: C28H24Cl4N2O8
• Molecular Weight: 658.32 g/mol
• Exact Mass: 656.03
• IUPAC Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one
• SMILES: O=C(CC(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
• InChI: InChI=1S/C28H24Cl4N2O8/c29-24-15-23(41-12-9-27(31)32)16-25(30)28(24)42-11-2-10-40-22-7-5-18(6-8-22)26(35)14-20(17-33(36)37)19-3-1-4-21(13-19)34(38)39/h1,3-9,13,15-16,20H,2,10-12,14,17H2
• InChIKey: XFFZNTYLIFPCBU-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 131.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.32
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-4-nitro-3-(3-nitrophenyl)butan-1-one?

The IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one (CID 141447453) is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one.

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

The canonical SMILES for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one is O=C(CC(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1)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]-4-nitro-3-(3-nitrophenyl)butan-1-one?

The InChIKey is XFFZNTYLIFPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl4N2O8/c29-24-15-23(41-12-9-27(31)32)16-25(30)28(24)42-11-2-10-40-22-7-5-18(6-8-22)26(35)14-20(17-33(36)37)19-3-1-4-21(13-19)34(38)39/h1,3-9,13,15-16,20H,2,10-12,14,17H2.

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

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-4-nitro-3-(3-nitrophenyl)butan-1-one has a molecular weight of 658.32 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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]-4-nitro-3-(3-nitrophenyl)butan-1-one is sourced from PubChem (CID 141447453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).