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[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone

C20H17FO2 — CID 122185130

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2cccc(F)c2)CCC1)c1ccccc1
InChIInChI=1S/C20H17FO2/c21-17-10-4-6-14(13-17)12-16-9-5-11-18(20(16)23)19(22)15-7-2-1-3-8-15/h1-4,6-8,10,12-13,23H,5,9,11H2/b16-12+
InChIKeyUNIJDAYNSOHXLN-FOWTUZBSSA-N
MW308.35 g/mol
LogP5.09
Rot. Bonds3

About [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone

[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (PubChem CID 122185130) has the molecular formula C20H17FO2 and a molecular weight of 308.35 g/mol. Its IUPAC name is [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
PubChem CID122185130
Molecular FormulaC20H17FO2
Molecular Weight308.35 g/mol
Exact Mass308.12
IUPAC Name[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2cccc(F)c2)CCC1)c1ccccc1
InChIInChI=1S/C20H17FO2/c21-17-10-4-6-14(13-17)12-16-9-5-11-18(20(16)23)19(22)15-7-2-1-3-8-15/h1-4,6-8,10,12-13,23H,5,9,11H2/b16-12+
InChIKeyUNIJDAYNSOHXLN-FOWTUZBSSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (CID 122185130) is [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is O=C(C1=C(O)/C(=C/c2cccc(F)c2)CCC1)c1ccccc1.
What is the InChIKey of [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The InChIKey is UNIJDAYNSOHXLN-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H17FO2/c21-17-10-4-6-14(13-17)12-16-9-5-11-18(20(16)23)19(22)15-7-2-1-3-8-15/h1-4,6-8,10,12-13,23H,5,9,11H2/b16-12+.
What are the key properties of [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone has a molecular weight of 308.35 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 122185130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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