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

C22H19FN2O2 — CID 18626475

IUPAC(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CCc2cc(OCCn3ccnc3)ccc21
InChIInChI=1S/C22H19FN2O2/c23-19-5-1-16(2-6-19)13-18-4-3-17-14-20(7-8-21(17)22(18)26)27-12-11-25-10-9-24-15-25/h1-2,5-10,13-15H,3-4,11-12H2/b18-13+
InChIKeyLOKGLFXDXZBGQM-QGOAFFKASA-N
MW362.40 g/mol
LogP4.31
Rot. Bonds5

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

(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one (PubChem CID 18626475) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
PubChem CID18626475
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CCc2cc(OCCn3ccnc3)ccc21
InChIInChI=1S/C22H19FN2O2/c23-19-5-1-16(2-6-19)13-18-4-3-17-14-20(7-8-21(17)22(18)26)27-12-11-25-10-9-24-15-25/h1-2,5-10,13-15H,3-4,11-12H2/b18-13+
InChIKeyLOKGLFXDXZBGQM-QGOAFFKASA-N
XLogP4.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one (CID 18626475) is (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccc(F)cc2)CCc2cc(OCCn3ccnc3)ccc21.
What is the InChIKey of (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The InChIKey is LOKGLFXDXZBGQM-QGOAFFKASA-N. The full InChI is InChI=1S/C22H19FN2O2/c23-19-5-1-16(2-6-19)13-18-4-3-17-14-20(7-8-21(17)22(18)26)27-12-11-25-10-9-24-15-25/h1-2,5-10,13-15H,3-4,11-12H2/b18-13+.
What are the key properties of (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one has a molecular weight of 362.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 18626475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).