(2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C20H15FN2O — CID 171618243

IUPAC(2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(-n3ccnc3)cc2)CCc2cc(F)ccc21
InChIInChI=1S/C20H15FN2O/c21-17-5-8-19-15(12-17)3-4-16(20(19)24)11-14-1-6-18(7-2-14)23-10-9-22-13-23/h1-2,5-13H,3-4H2/b16-11+
InChIKeyOQWODDATGQJTRR-LFIBNONCSA-N
MW318.35 g/mol
LogP4.22
Rot. Bonds2

About (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 171618243) has the molecular formula C20H15FN2O and a molecular weight of 318.35 g/mol. Its IUPAC name is (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID171618243
Molecular FormulaC20H15FN2O
Molecular Weight318.35 g/mol
Exact Mass318.12
IUPAC Name(2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(-n3ccnc3)cc2)CCc2cc(F)ccc21
InChIInChI=1S/C20H15FN2O/c21-17-5-8-19-15(12-17)3-4-16(20(19)24)11-14-1-6-18(7-2-14)23-10-9-22-13-23/h1-2,5-13H,3-4H2/b16-11+
InChIKeyOQWODDATGQJTRR-LFIBNONCSA-N
XLogP4.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 171618243) is (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccc(-n3ccnc3)cc2)CCc2cc(F)ccc21.
What is the InChIKey of (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is OQWODDATGQJTRR-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15FN2O/c21-17-5-8-19-15(12-17)3-4-16(20(19)24)11-14-1-6-18(7-2-14)23-10-9-22-13-23/h1-2,5-13H,3-4H2/b16-11+.
What are the key properties of (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 318.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-fluoro-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 171618243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).