1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile

C18H13FN4O2 — CID 162675175

IUPAC1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESCOc1cc(/C=N/c2c(C#N)ncn2-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C18H13FN4O2/c1-25-17-8-12(2-7-16(17)24)10-21-18-15(9-20)22-11-23(18)14-5-3-13(19)4-6-14/h2-8,10-11,24H,1H3/b21-10+
InChIKeyNFKFQYUFTHTYJX-UFFVCSGVSA-N
MW336.33 g/mol
LogP3.35
Rot. Bonds4

About 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile

1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile (PubChem CID 162675175) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
PubChem CID162675175
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESCOc1cc(/C=N/c2c(C#N)ncn2-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C18H13FN4O2/c1-25-17-8-12(2-7-16(17)24)10-21-18-15(9-20)22-11-23(18)14-5-3-13(19)4-6-14/h2-8,10-11,24H,1H3/b21-10+
InChIKeyNFKFQYUFTHTYJX-UFFVCSGVSA-N
XLogP3.35
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile (CID 162675175) is 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile is COc1cc(/C=N/c2c(C#N)ncn2-c2ccc(F)cc2)ccc1O.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The InChIKey is NFKFQYUFTHTYJX-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-25-17-8-12(2-7-16(17)24)10-21-18-15(9-20)22-11-23(18)14-5-3-13(19)4-6-14/h2-8,10-11,24H,1H3/b21-10+.
What are the key properties of 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile has a molecular weight of 336.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]imidazole-4-carbonitrile is sourced from PubChem (CID 162675175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).