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

C18H14ClN3O3 — CID 22800050

IUPAC[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate
SMILESO=[N+]([O-])O/C(=C(/Cn1ccnc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3/c19-16-8-6-15(7-9-16)18(25-22(23)24)17(12-21-11-10-20-13-21)14-4-2-1-3-5-14/h1-11,13H,12H2/b18-17-
InChIKeyKISBQNLZTLUFHL-ZCXUNETKSA-N
MW355.78 g/mol
LogP4.31
Rot. Bonds6

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

[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate (PubChem CID 22800050) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate
PubChem CID22800050
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate
SMILESO=[N+]([O-])O/C(=C(/Cn1ccnc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3/c19-16-8-6-15(7-9-16)18(25-22(23)24)17(12-21-11-10-20-13-21)14-4-2-1-3-5-14/h1-11,13H,12H2/b18-17-
InChIKeyKISBQNLZTLUFHL-ZCXUNETKSA-N
XLogP4.31
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.31
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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Related Compounds

[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methylphenyl)prop-1-enyl] nitrate
CID 22800049
1-(3-chlorophenyl)-2-imidazol-1-ylethanone;nitric acid
CID 117068688
1-[2-(4-chlorophenyl)prop-2-enyl]imidazole
CID 71322821
chlorobenzene;1-imidazol-1-yl-3,3-dimethyl-4-sulfanylbutan-2-one
CID 19864090
1-(2-phenyl-2-sulfonylethyl)imidazole
CID 21402211
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
(Z)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 88721100
N-benzyl-1-(4-fluorophenyl)-2-imidazol-1-ylethanimine oxide
CID 86742210
4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55475227
2-(4-chlorobenzoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 37423336
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-N-ethoxy-2-imidazol-1-ylethanimine
CID 123807521

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate (CID 22800050) is [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate.
What is the SMILES notation for [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate is O=[N+]([O-])O/C(=C(/Cn1ccnc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate?
The InChIKey is KISBQNLZTLUFHL-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-16-8-6-15(7-9-16)18(25-22(23)24)17(12-21-11-10-20-13-21)14-4-2-1-3-5-14/h1-11,13H,12H2/b18-17-.
What are the key properties of [(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate?
[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate has a molecular weight of 355.78 g/mol, XLogP of 4.31, 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-phenylprop-1-enyl] nitrate is sourced from PubChem (CID 22800050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).