(2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C20H14F6O2 — CID 11618244

IUPAC(2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIInChI=1S/C20H14F6O2/c1-28-15-5-6-16-11(10-15)2-3-12(18(16)27)8-13-9-14(19(21,22)23)4-7-17(13)20(24,25)26/h4-10H,2-3H2,1H3/b12-8+
InChIKeyIXZZFNHTUJLXGK-XYOKQWHBSA-N
MW400.32 g/mol
LogP5.95
Rot. Bonds2

About (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 11618244) has the molecular formula C20H14F6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID11618244
Molecular FormulaC20H14F6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC Name(2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIInChI=1S/C20H14F6O2/c1-28-15-5-6-16-11(10-15)2-3-12(18(16)27)8-13-9-14(19(21,22)23)4-7-17(13)20(24,25)26/h4-10H,2-3H2,1H3/b12-8+
InChIKeyIXZZFNHTUJLXGK-XYOKQWHBSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.95
H-Bond Donors ≤ 50
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)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 11618244) is (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O.
What is the InChIKey of (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is IXZZFNHTUJLXGK-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H14F6O2/c1-28-15-5-6-16-11(10-15)2-3-12(18(16)27)8-13-9-14(19(21,22)23)4-7-17(13)20(24,25)26/h4-10H,2-3H2,1H3/b12-8+.
What are the key properties of (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 400.32 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 11618244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).