(5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one

C13H13F2N3O3 — CID 141330606

IUPAC(5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one
SMILESO=C1/C(=C/c2ccc(C(F)F)c(O)c2)N=CN1NCCO
InChIInChI=1S/C13H13F2N3O3/c14-12(15)9-2-1-8(6-11(9)20)5-10-13(21)18(7-16-10)17-3-4-19/h1-2,5-7,12,17,19-20H,3-4H2/b10-5-
InChIKeyPDBGWRKCVFOSKC-YHYXMXQVSA-N
MW297.26 g/mol
LogP1.04
Rot. Bonds5

About (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one

(5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one (PubChem CID 141330606) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one
PubChem CID141330606
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name(5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one
SMILESO=C1/C(=C/c2ccc(C(F)F)c(O)c2)N=CN1NCCO
InChIInChI=1S/C13H13F2N3O3/c14-12(15)9-2-1-8(6-11(9)20)5-10-13(21)18(7-16-10)17-3-4-19/h1-2,5-7,12,17,19-20H,3-4H2/b10-5-
InChIKeyPDBGWRKCVFOSKC-YHYXMXQVSA-N
XLogP1.04
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one?
The IUPAC name of (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one (CID 141330606) is (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one is O=C1/C(=C/c2ccc(C(F)F)c(O)c2)N=CN1NCCO.
What is the InChIKey of (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one?
The InChIKey is PDBGWRKCVFOSKC-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c14-12(15)9-2-1-8(6-11(9)20)5-10-13(21)18(7-16-10)17-3-4-19/h1-2,5-7,12,17,19-20H,3-4H2/b10-5-.
What are the key properties of (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one?
(5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one has a molecular weight of 297.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-3-(2-hydroxyethylamino)imidazol-4-one is sourced from PubChem (CID 141330606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).