(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C18H13F3O2 — CID 52837068

IUPAC(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CCc2cc(O)ccc21
InChIInChI=1S/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-10-15(22)6-7-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+
InChIKeyZYDOZGSNVIVZAP-MDWZMJQESA-N
MW318.29 g/mol
LogP4.62
Rot. Bonds1

About (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 52837068) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID52837068
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CCc2cc(O)ccc21
InChIInChI=1S/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-10-15(22)6-7-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+
InChIKeyZYDOZGSNVIVZAP-MDWZMJQESA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 52837068) is (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)CCc2cc(O)ccc21.
What is the InChIKey of (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is ZYDOZGSNVIVZAP-MDWZMJQESA-N. The full InChI is InChI=1S/C18H13F3O2/c19-18(20,21)14-3-1-2-11(9-14)8-13-5-4-12-10-15(22)6-7-16(12)17(13)23/h1-3,6-10,22H,4-5H2/b13-8+.
What are the key properties of (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 318.29 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 52837068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).