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

C19H15FN4O2 — CID 162661680

IUPAC5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2c(C#N)ncn2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H15FN4O2/c1-25-17-8-3-13(9-18(17)26-2)11-22-19-16(10-21)23-12-24(19)15-6-4-14(20)5-7-15/h3-9,11-12H,1-2H3/b22-11+
InChIKeyRNHPYYAKXOBHJW-SSDVNMTOSA-N
MW350.35 g/mol
LogP3.65
Rot. Bonds5

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

5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile (PubChem CID 162661680) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
PubChem CID162661680
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2c(C#N)ncn2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H15FN4O2/c1-25-17-8-3-13(9-18(17)26-2)11-22-19-16(10-21)23-12-24(19)15-6-4-14(20)5-7-15/h3-9,11-12H,1-2H3/b22-11+
InChIKeyRNHPYYAKXOBHJW-SSDVNMTOSA-N
XLogP3.65
TPSA72.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile?
The IUPAC name of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile (CID 162661680) is 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile.
What is the SMILES notation for 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile?
The canonical SMILES for 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile is COc1ccc(/C=N/c2c(C#N)ncn2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile?
The InChIKey is RNHPYYAKXOBHJW-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H15FN4O2/c1-25-17-8-3-13(9-18(17)26-2)11-22-19-16(10-21)23-12-24(19)15-6-4-14(20)5-7-15/h3-9,11-12H,1-2H3/b22-11+.
What are the key properties of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile?
5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile has a molecular weight of 350.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile is sourced from PubChem (CID 162661680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).