3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one

C17H14N2O — CID 54067413

IUPAC3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one
SMILESCc1[nH]cnc1C=CC(=O)c1cccc2ccccc12
InChIInChI=1S/C17H14N2O/c1-12-16(19-11-18-12)9-10-17(20)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,18,19)
InChIKeyMDZHILGCYYLZNB-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.77
Rot. Bonds3

About 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one

3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one (PubChem CID 54067413) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one
PubChem CID54067413
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one
SMILESCc1[nH]cnc1C=CC(=O)c1cccc2ccccc12
InChIInChI=1S/C17H14N2O/c1-12-16(19-11-18-12)9-10-17(20)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,18,19)
InChIKeyMDZHILGCYYLZNB-UHFFFAOYSA-N
XLogP3.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-methoxyphenyl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987253
(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 14987264
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 67900239
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
CID 101484406
(2E,4Z)-1-naphthalen-1-ylhepta-2,4-dien-1-one
CID 139259985
(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
2-diazo-1-naphthalen-1-ylethanone
CID 73176926
(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126185289
2-hydroxyimino-1-naphthalen-1-ylethanone
CID 72672439
(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
CID 122385874
3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 57177678

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one (CID 54067413) is 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one is Cc1[nH]cnc1C=CC(=O)c1cccc2ccccc12.
What is the InChIKey of 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is MDZHILGCYYLZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-12-16(19-11-18-12)9-10-17(20)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,18,19).
What are the key properties of 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one?
3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 54067413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).