(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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Related Compounds

(2E)-5,6-dimethoxy-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170564733
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one
CID 123563564
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
CID 71827438
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155817371
2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 54046954
(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
CID 98199839
(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2442669
(2E)-2-ethylidene-5-(trifluoromethyl)-3H-inden-1-one
CID 71021868
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772

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).