2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile

C21H24FN3 — CID 142178715

IUPAC2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile
SMILESC=C/C=C(\C=C/C)c1cnc(-c2ccc(F)cc2)[nH]1.CCCCC#N
InChIInChI=1S/C16H15FN2.C5H9N/c1-3-5-12(6-4-2)15-11-18-16(19-15)13-7-9-14(17)10-8-13;1-2-3-4-5-6/h3-11H,1H2,2H3,(H,18,19);2-4H2,1H3/b6-4-,12-5+;
InChIKeyOUCUQXQSZPLHBI-QRGVYOGNSA-N
MW337.44 g/mol
LogP6.06
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile

2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile (PubChem CID 142178715) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile
PubChem CID142178715
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC Name2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile
SMILESC=C/C=C(\C=C/C)c1cnc(-c2ccc(F)cc2)[nH]1.CCCCC#N
InChIInChI=1S/C16H15FN2.C5H9N/c1-3-5-12(6-4-2)15-11-18-16(19-15)13-7-9-14(17)10-8-13;1-2-3-4-5-6/h3-11H,1H2,2H3,(H,18,19);2-4H2,1H3/b6-4-,12-5+;
InChIKeyOUCUQXQSZPLHBI-QRGVYOGNSA-N
XLogP6.06
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile (CID 142178715) is 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile is C=C/C=C(\C=C/C)c1cnc(-c2ccc(F)cc2)[nH]1.CCCCC#N.
What is the InChIKey of 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile?
The InChIKey is OUCUQXQSZPLHBI-QRGVYOGNSA-N. The full InChI is InChI=1S/C16H15FN2.C5H9N/c1-3-5-12(6-4-2)15-11-18-16(19-15)13-7-9-14(17)10-8-13;1-2-3-4-5-6/h3-11H,1H2,2H3,(H,18,19);2-4H2,1H3/b6-4-,12-5+;.
What are the key properties of 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile?
2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile has a molecular weight of 337.44 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-imidazole;pentanenitrile is sourced from PubChem (CID 142178715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).