1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone

C17H17F3O4 — CID 900696

IUPAC1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1cc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)ccc1O
InChIInChI=1S/C17H17F3O4/c1-2-24-14-9-10(6-7-13(14)21)8-11-4-3-5-12(15(11)22)16(23)17(18,19)20/h6-9,21-22H,2-5H2,1H3/b11-8+
InChIKeyAPFFWYUUHAUDLW-DHZHZOJOSA-N
MW342.31 g/mol
LogP4.30
Rot. Bonds4

About 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone

1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone (PubChem CID 900696) has the molecular formula C17H17F3O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone
PubChem CID900696
Molecular FormulaC17H17F3O4
Molecular Weight342.31 g/mol
Exact Mass342.11
IUPAC Name1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1cc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)ccc1O
InChIInChI=1S/C17H17F3O4/c1-2-24-14-9-10(6-7-13(14)21)8-11-4-3-5-12(15(11)22)16(23)17(18,19)20/h6-9,21-22H,2-5H2,1H3/b11-8+
InChIKeyAPFFWYUUHAUDLW-DHZHZOJOSA-N
XLogP4.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone (CID 900696) is 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone is CCOc1cc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)ccc1O.
What is the InChIKey of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is APFFWYUUHAUDLW-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17F3O4/c1-2-24-14-9-10(6-7-13(14)21)8-11-4-3-5-12(15(11)22)16(23)17(18,19)20/h6-9,21-22H,2-5H2,1H3/b11-8+.
What are the key properties of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone?
1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 342.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 900696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).