1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one

C16H19ClN2O — CID 134561009

IUPAC1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one
SMILESCCCCCCC(=O)c1cn(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C16H19ClN2O/c1-2-3-4-5-9-16(20)15-11-19(12-18-15)14-8-6-7-13(17)10-14/h6-8,10-12H,2-5,9H2,1H3
InChIKeyPMNURMJJOBHTBF-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.68
Rot. Bonds7

About 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one

1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one (PubChem CID 134561009) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one
PubChem CID134561009
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one
SMILESCCCCCCC(=O)c1cn(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C16H19ClN2O/c1-2-3-4-5-9-16(20)15-11-19(12-18-15)14-8-6-7-13(17)10-14/h6-8,10-12H,2-5,9H2,1H3
InChIKeyPMNURMJJOBHTBF-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one?
The IUPAC name of 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one (CID 134561009) is 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one is CCCCCCC(=O)c1cn(-c2cccc(Cl)c2)cn1.
What is the InChIKey of 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one?
The InChIKey is PMNURMJJOBHTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-2-3-4-5-9-16(20)15-11-19(12-18-15)14-8-6-7-13(17)10-14/h6-8,10-12H,2-5,9H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one?
1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one has a molecular weight of 290.79 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)imidazol-4-yl]heptan-1-one is sourced from PubChem (CID 134561009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).