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

C28H24Cl4FNO6 — CID 141447481

IUPAC1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])c1ccc(F)cc1)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C28H24Cl4FNO6/c29-24-15-23(39-13-10-27(31)32)16-25(30)28(24)40-12-1-11-38-22-8-4-19(5-9-22)26(35)14-20(17-34(36)37)18-2-6-21(33)7-3-18/h2-10,15-16,20H,1,11-14,17H2
InChIKeyYENHMYOWLLMOEW-UHFFFAOYSA-N
MW631.31 g/mol
LogP8.31
Rot. Bonds15

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

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one (PubChem CID 141447481) has the molecular formula C28H24Cl4FNO6 and a molecular weight of 631.31 g/mol. Its IUPAC name is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one
PubChem CID141447481
Molecular FormulaC28H24Cl4FNO6
Molecular Weight631.31 g/mol
Exact Mass629.03
IUPAC Name1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])c1ccc(F)cc1)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C28H24Cl4FNO6/c29-24-15-23(39-13-10-27(31)32)16-25(30)28(24)40-12-1-11-38-22-8-4-19(5-9-22)26(35)14-20(17-34(36)37)18-2-6-21(33)7-3-18/h2-10,15-16,20H,1,11-14,17H2
InChIKeyYENHMYOWLLMOEW-UHFFFAOYSA-N
XLogP8.31
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.31
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one?
The IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one (CID 141447481) is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one.
What is the SMILES notation for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one?
The canonical SMILES for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one is O=C(CC(C[N+](=O)[O-])c1ccc(F)cc1)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]-3-(4-fluorophenyl)-4-nitrobutan-1-one?
The InChIKey is YENHMYOWLLMOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl4FNO6/c29-24-15-23(39-13-10-27(31)32)16-25(30)28(24)40-12-1-11-38-22-8-4-19(5-9-22)26(35)14-20(17-34(36)37)18-2-6-21(33)7-3-18/h2-10,15-16,20H,1,11-14,17H2.
What are the key properties of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one?
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one has a molecular weight of 631.31 g/mol, XLogP of 8.31, 15 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-(4-fluorophenyl)-4-nitrobutan-1-one is sourced from PubChem (CID 141447481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).