(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one

C20H17F3O4 — CID 170562718

IUPAC(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1ccc(C(F)(F)F)cc1/C=C1\Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C20H17F3O4/c1-25-16-5-4-14(20(21,22)23)8-12(16)7-13-6-11-9-17(26-2)18(27-3)10-15(11)19(13)24/h4-5,7-10H,6H2,1-3H3/b13-7+
InChIKeyJLEOJLJMKJNWOT-NTUHNPAUSA-N
MW378.35 g/mol
LogP4.55
Rot. Bonds4

About (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one

(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one (PubChem CID 170562718) has the molecular formula C20H17F3O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
PubChem CID170562718
Molecular FormulaC20H17F3O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1ccc(C(F)(F)F)cc1/C=C1\Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C20H17F3O4/c1-25-16-5-4-14(20(21,22)23)8-12(16)7-13-6-11-9-17(26-2)18(27-3)10-15(11)19(13)24/h4-5,7-10H,6H2,1-3H3/b13-7+
InChIKeyJLEOJLJMKJNWOT-NTUHNPAUSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.55
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)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one (CID 170562718) is (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one is COc1ccc(C(F)(F)F)cc1/C=C1\Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is JLEOJLJMKJNWOT-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H17F3O4/c1-25-16-5-4-14(20(21,22)23)8-12(16)7-13-6-11-9-17(26-2)18(27-3)10-15(11)19(13)24/h4-5,7-10H,6H2,1-3H3/b13-7+.
What are the key properties of (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 378.35 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 170562718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).