(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

C26H22N2O2S — CID 10113268

IUPAC(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cccs2)CCc2cc(OC(Cn3ccnc3)c3ccccc3)ccc21
InChIInChI=1S/C26H22N2O2S/c29-26-21(16-23-7-4-14-31-23)9-8-20-15-22(10-11-24(20)26)30-25(17-28-13-12-27-18-28)19-5-2-1-3-6-19/h1-7,10-16,18,25H,8-9,17H2/b21-16+
InChIKeySDBAJYOVDOWDAO-LTGZKZEYSA-N
MW426.54 g/mol
LogP5.98
Rot. Bonds6

About (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 10113268) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID10113268
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cccs2)CCc2cc(OC(Cn3ccnc3)c3ccccc3)ccc21
InChIInChI=1S/C26H22N2O2S/c29-26-21(16-23-7-4-14-31-23)9-8-20-15-22(10-11-24(20)26)30-25(17-28-13-12-27-18-28)19-5-2-1-3-6-19/h1-7,10-16,18,25H,8-9,17H2/b21-16+
InChIKeySDBAJYOVDOWDAO-LTGZKZEYSA-N
XLogP5.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 10113268) is (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cccs2)CCc2cc(OC(Cn3ccnc3)c3ccccc3)ccc21.
What is the InChIKey of (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is SDBAJYOVDOWDAO-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c29-26-21(16-23-7-4-14-31-23)9-8-20-15-22(10-11-24(20)26)30-25(17-28-13-12-27-18-28)19-5-2-1-3-6-19/h1-7,10-16,18,25H,8-9,17H2/b21-16+.
What are the key properties of (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 426.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 10113268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).