1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile

C17H11FN4O3 — CID 136504250

IUPAC1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESN#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H11FN4O3/c18-11-2-4-12(5-3-11)22-9-21-13(7-19)17(22)20-8-10-1-6-14(23)16(25)15(10)24/h1-6,8-9,23-25H/b20-8+
InChIKeyIJYDBQVJJUBICP-DNTJNYDQSA-N
MW338.30 g/mol
LogP2.75
Rot. Bonds3

About 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile

1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile (PubChem CID 136504250) has the molecular formula C17H11FN4O3 and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
PubChem CID136504250
Molecular FormulaC17H11FN4O3
Molecular Weight338.30 g/mol
Exact Mass338.08
IUPAC Name1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESN#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H11FN4O3/c18-11-2-4-12(5-3-11)22-9-21-13(7-19)17(22)20-8-10-1-6-14(23)16(25)15(10)24/h1-6,8-9,23-25H/b20-8+
InChIKeyIJYDBQVJJUBICP-DNTJNYDQSA-N
XLogP2.75
TPSA114.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
CID 136346931
1-(4-fluorophenyl)-5-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 136504249
1-(4-fluorophenyl)-5-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162649685
1-[(4-fluorophenyl)methyl]-5-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162650510
1-(4-fluorophenyl)-5-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162652590
5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
CID 162661680
1-[(4-fluorophenyl)methyl]-5-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162666621
1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162675175
1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162654117
1-[(4-fluorophenyl)methyl]-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162656293
1-(4-fluorophenyl)-5-[(E)-(4-hydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162660372
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-(4-hydroxyphenyl)imidazole-4-carbonitrile
CID 136346926

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile (CID 136504250) is 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile is N#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The InChIKey is IJYDBQVJJUBICP-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H11FN4O3/c18-11-2-4-12(5-3-11)22-9-21-13(7-19)17(22)20-8-10-1-6-14(23)16(25)15(10)24/h1-6,8-9,23-25H/b20-8+.
What are the key properties of 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile has a molecular weight of 338.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile is sourced from PubChem (CID 136504250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).