(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one

C13H12F2N2O2 — CID 156614173

IUPAC(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one
SMILESCCN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1C
InChIInChI=1S/C13H12F2N2O2/c1-3-17-7(2)16-11(13(17)19)6-8-4-9(14)12(18)10(15)5-8/h4-6,18H,3H2,1-2H3/b11-6-
InChIKeyWKMLBACCZPUYHK-WDZFZDKYSA-N
MW266.25 g/mol
LogP2.29
Rot. Bonds2

About (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one

(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one (PubChem CID 156614173) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one
PubChem CID156614173
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one
SMILESCCN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1C
InChIInChI=1S/C13H12F2N2O2/c1-3-17-7(2)16-11(13(17)19)6-8-4-9(14)12(18)10(15)5-8/h4-6,18H,3H2,1-2H3/b11-6-
InChIKeyWKMLBACCZPUYHK-WDZFZDKYSA-N
XLogP2.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one?
The IUPAC name of (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one (CID 156614173) is (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one is CCN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1C.
What is the InChIKey of (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one?
The InChIKey is WKMLBACCZPUYHK-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-3-17-7(2)16-11(13(17)19)6-8-4-9(14)12(18)10(15)5-8/h4-6,18H,3H2,1-2H3/b11-6-.
What are the key properties of (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one?
(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one has a molecular weight of 266.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-ethyl-2-methylimidazol-4-one is sourced from PubChem (CID 156614173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).