1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile

C16H12Cl2FN3O2 — CID 67912660

IUPAC1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile
SMILESCC#CCOc1cc(-n2c(Cl)c(C#N)n(CC)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H12Cl2FN3O2/c1-3-5-6-24-14-8-12(11(19)7-10(14)17)22-15(18)13(9-20)21(4-2)16(22)23/h7-8H,4,6H2,1-2H3
InChIKeyZEGIMMJIZOSMED-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.38
Rot. Bonds4

About 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile

1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile (PubChem CID 67912660) has the molecular formula C16H12Cl2FN3O2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile
PubChem CID67912660
Molecular FormulaC16H12Cl2FN3O2
Molecular Weight368.20 g/mol
Exact Mass367.03
IUPAC Name1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile
SMILESCC#CCOc1cc(-n2c(Cl)c(C#N)n(CC)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H12Cl2FN3O2/c1-3-5-6-24-14-8-12(11(19)7-10(14)17)22-15(18)13(9-20)21(4-2)16(22)23/h7-8H,4,6H2,1-2H3
InChIKeyZEGIMMJIZOSMED-UHFFFAOYSA-N
XLogP3.38
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile?
The IUPAC name of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile (CID 67912660) is 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile.
What is the SMILES notation for 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile?
The canonical SMILES for 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile is CC#CCOc1cc(-n2c(Cl)c(C#N)n(CC)c2=O)c(F)cc1Cl.
What is the InChIKey of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile?
The InChIKey is ZEGIMMJIZOSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O2/c1-3-5-6-24-14-8-12(11(19)7-10(14)17)22-15(18)13(9-20)21(4-2)16(22)23/h7-8H,4,6H2,1-2H3.
What are the key properties of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile?
1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile has a molecular weight of 368.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-5-chloro-3-ethyl-2-oxoimidazole-4-carbonitrile is sourced from PubChem (CID 67912660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).