(E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one

C18H21N3O2 — CID 121284417

IUPAC(E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)C2CCCCC2)c(-c2cnc[nH]2)cn1
InChIInChI=1S/C18H21N3O2/c1-23-18-9-14(15(10-20-18)16-11-19-12-21-16)7-8-17(22)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H,19,21)/b8-7+
InChIKeyKLQHZUMHDFIRPK-BQYQJAHWSA-N
MW311.38 g/mol
LogP3.64
Rot. Bonds5

About (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one

(E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one (PubChem CID 121284417) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one
PubChem CID121284417
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)C2CCCCC2)c(-c2cnc[nH]2)cn1
InChIInChI=1S/C18H21N3O2/c1-23-18-9-14(15(10-20-18)16-11-19-12-21-16)7-8-17(22)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H,19,21)/b8-7+
InChIKeyKLQHZUMHDFIRPK-BQYQJAHWSA-N
XLogP3.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1H-imidazole
CID 3792851
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
5-(4-Butoxy-phenyl)-1H-imidazole
CID 11275964
4-[5-(4-Fluoro-phenyl)-2-(4-methoxy-phenyl)-3H-imidazol-4-yl]-pyridine
CID 10215420
4-(4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl)pyridine
CID 10639924
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine
CID 14660350
(4-Fluorophenyl)(2-(4-methoxyphenyl)-1H-imidazol-4-yl)methanone
CID 49787836
(2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162649990
(4-methoxyphenyl)(5-(4-methoxyphenyl)-1H-imidazol-2-yl)methanone
CID 15425806
N-[2-(1H-imidazol-5-yl)ethyl]-5-(3-methoxyphenyl)pyrimidin-4-amine
CID 3232954
4-(4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl)pyridine
CID 10711296
4-((2-(2-aminoethyl)-4-(4-methoxyphenyl)-1H-imidazol-1-yl)methyl)benzamide
CID 25102372

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one (CID 121284417) is (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)C2CCCCC2)c(-c2cnc[nH]2)cn1.
What is the InChIKey of (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one?
The InChIKey is KLQHZUMHDFIRPK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-18-9-14(15(10-20-18)16-11-19-12-21-16)7-8-17(22)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H,19,21)/b8-7+.
What are the key properties of (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one?
(E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one has a molecular weight of 311.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-3-[5-(1H-imidazol-5-yl)-2-methoxy-4-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 121284417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).