[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate

C19H16ClN3O3 — CID 22800049

IUPAC[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate
SMILESCc1ccc(/C(Cn2ccnc2)=C(\O[N+](=O)[O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O3/c1-14-2-4-15(5-3-14)18(12-22-11-10-21-13-22)19(26-23(24)25)16-6-8-17(20)9-7-16/h2-11,13H,12H2,1H3/b19-18-
InChIKeyVLNWJURNXGPAPF-HNENSFHCSA-N
MW369.81 g/mol
LogP4.62
Rot. Bonds6

About [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate

[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate (PubChem CID 22800049) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate
PubChem CID22800049
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate
SMILESCc1ccc(/C(Cn2ccnc2)=C(\O[N+](=O)[O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O3/c1-14-2-4-15(5-3-14)18(12-22-11-10-21-13-22)19(26-23(24)25)16-6-8-17(20)9-7-16/h2-11,13H,12H2,1H3/b19-18-
InChIKeyVLNWJURNXGPAPF-HNENSFHCSA-N
XLogP4.62
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate (CID 22800049) is [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate.
What is the SMILES notation for [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate is Cc1ccc(/C(Cn2ccnc2)=C(\O[N+](=O)[O-])c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate?
The InChIKey is VLNWJURNXGPAPF-HNENSFHCSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-14-2-4-15(5-3-14)18(12-22-11-10-21-13-22)19(26-23(24)25)16-6-8-17(20)9-7-16/h2-11,13H,12H2,1H3/b19-18-.
What are the key properties of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate?
[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate has a molecular weight of 369.81 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate is sourced from PubChem (CID 22800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).