(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one

C17H11F3O2 — CID 99871922

IUPAC(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)Cc2c(O)cccc21
InChIInChI=1S/C17H11F3O2/c18-17(19,20)12-4-1-3-10(8-12)7-11-9-14-13(16(11)22)5-2-6-15(14)21/h1-8,21H,9H2/b11-7+
InChIKeyYFAFTPDRWLTIQR-YRNVUSSQSA-N
MW304.27 g/mol
LogP4.23
Rot. Bonds1

About (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one

(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one (PubChem CID 99871922) has the molecular formula C17H11F3O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
PubChem CID99871922
Molecular FormulaC17H11F3O2
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)Cc2c(O)cccc21
InChIInChI=1S/C17H11F3O2/c18-17(19,20)12-4-1-3-10(8-12)7-11-9-14-13(16(11)22)5-2-6-15(14)21/h1-8,21H,9H2/b11-7+
InChIKeyYFAFTPDRWLTIQR-YRNVUSSQSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.23
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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Related Compounds

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CID 175378846
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 52771967
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 17476606
(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
CID 24583172
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 99894080
1-(cyclopropylidenemethyl)-3-(trifluoromethyl)benzene
CID 89386202
(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 60593765
(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583148
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
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Frequently Asked Questions

What is the IUPAC name of (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one (CID 99871922) is (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)Cc2c(O)cccc21.
What is the InChIKey of (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is YFAFTPDRWLTIQR-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H11F3O2/c18-17(19,20)12-4-1-3-10(8-12)7-11-9-14-13(16(11)22)5-2-6-15(14)21/h1-8,21H,9H2/b11-7+.
What are the key properties of (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one?
(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 304.27 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 99871922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).