(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one

C15H17F2N3O4 — CID 141330602

IUPAC(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one
SMILESCN(CC(O)CO)C1=N/C(=C\c2ccc(C(F)F)c(O)c2)C(=O)N1
InChIInChI=1S/C15H17F2N3O4/c1-20(6-9(22)7-21)15-18-11(14(24)19-15)4-8-2-3-10(13(16)17)12(23)5-8/h2-5,9,13,21-23H,6-7H2,1H3,(H,18,19,24)/b11-4-
InChIKeyQNCQMHDVTRGYSP-WCIBSUBMSA-N
MW341.31 g/mol
LogP0.44
Rot. Bonds5

About (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one

(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one (PubChem CID 141330602) has the molecular formula C15H17F2N3O4 and a molecular weight of 341.31 g/mol. Its IUPAC name is (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one
PubChem CID141330602
Molecular FormulaC15H17F2N3O4
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one
SMILESCN(CC(O)CO)C1=N/C(=C\c2ccc(C(F)F)c(O)c2)C(=O)N1
InChIInChI=1S/C15H17F2N3O4/c1-20(6-9(22)7-21)15-18-11(14(24)19-15)4-8-2-3-10(13(16)17)12(23)5-8/h2-5,9,13,21-23H,6-7H2,1H3,(H,18,19,24)/b11-4-
InChIKeyQNCQMHDVTRGYSP-WCIBSUBMSA-N
XLogP0.44
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one (CID 141330602) is (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one is CN(CC(O)CO)C1=N/C(=C\c2ccc(C(F)F)c(O)c2)C(=O)N1.
What is the InChIKey of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one?
The InChIKey is QNCQMHDVTRGYSP-WCIBSUBMSA-N. The full InChI is InChI=1S/C15H17F2N3O4/c1-20(6-9(22)7-21)15-18-11(14(24)19-15)4-8-2-3-10(13(16)17)12(23)5-8/h2-5,9,13,21-23H,6-7H2,1H3,(H,18,19,24)/b11-4-.
What are the key properties of (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one?
(4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one has a molecular weight of 341.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(difluoromethyl)-3-hydroxyphenyl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1H-imidazol-5-one is sourced from PubChem (CID 141330602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).