(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one

C16H10F3NO2 — CID 167437450

IUPAC(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)nc2)Cc2cc(O)ccc21
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)14-4-1-9(8-20-14)5-11-6-10-7-12(21)2-3-13(10)15(11)22/h1-5,7-8,21H,6H2/b11-5+
InChIKeyJAEKSYKCSQGPGJ-VZUCSPMQSA-N
MW305.26 g/mol
LogP3.63
Rot. Bonds1

About (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one

(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one (PubChem CID 167437450) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one
PubChem CID167437450
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)nc2)Cc2cc(O)ccc21
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)14-4-1-9(8-20-14)5-11-6-10-7-12(21)2-3-13(10)15(11)22/h1-5,7-8,21H,6H2/b11-5+
InChIKeyJAEKSYKCSQGPGJ-VZUCSPMQSA-N
XLogP3.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-3H-inden-1-one
CID 175388936
(2E)-2-[(3-fluorophenyl)methylidene]-5-hydroxy-3H-inden-1-one
CID 134149885
(2Z)-2-[(6-amino-3-pyridinyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 139011356
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 155181366
2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 75946858
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromophenyl)methoxy]-3,4-dihydronaphthalen-1-one;(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 164993394
4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
CID 154934644
5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 178159387
2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
CID 73446737
(2E)-2-[(3-chlorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 47091844
2-[(2-fluorophenyl)methylidene]-6-hydroxy-3H-inden-1-one
CID 175148022
2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one
CID 75268539

Frequently Asked Questions

What is the IUPAC name of (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one (CID 167437450) is (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one is O=C1/C(=C/c2ccc(C(F)(F)F)nc2)Cc2cc(O)ccc21.
What is the InChIKey of (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one?
The InChIKey is JAEKSYKCSQGPGJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)14-4-1-9(8-20-14)5-11-6-10-7-12(21)2-3-13(10)15(11)22/h1-5,7-8,21H,6H2/b11-5+.
What are the key properties of (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one?
(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one has a molecular weight of 305.26 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 167437450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).