(5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one

C17H13BF2N2O2 — CID 134159566

IUPAC(5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc(O)cc2B(F)F)N=C1c1ccccc1
InChIInChI=1S/C17H13BF2N2O2/c1-22-16(11-5-3-2-4-6-11)21-15(17(22)24)9-12-7-8-13(23)10-14(12)18(19)20/h2-10,23H,1H3/b15-9-
InChIKeyKUVUFWHCJJXDMT-DHDCSXOGSA-N
MW326.11 g/mol
LogP2.29
Rot. Bonds3

About (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one

(5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one (PubChem CID 134159566) has the molecular formula C17H13BF2N2O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
PubChem CID134159566
Molecular FormulaC17H13BF2N2O2
Molecular Weight326.11 g/mol
Exact Mass326.10
IUPAC Name(5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc(O)cc2B(F)F)N=C1c1ccccc1
InChIInChI=1S/C17H13BF2N2O2/c1-22-16(11-5-3-2-4-6-11)21-15(17(22)24)9-12-7-8-13(23)10-14(12)18(19)20/h2-10,23H,1H3/b15-9-
InChIKeyKUVUFWHCJJXDMT-DHDCSXOGSA-N
XLogP2.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one (CID 134159566) is (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one is CN1C(=O)/C(=C/c2ccc(O)cc2B(F)F)N=C1c1ccccc1.
What is the InChIKey of (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one?
The InChIKey is KUVUFWHCJJXDMT-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13BF2N2O2/c1-22-16(11-5-3-2-4-6-11)21-15(17(22)24)9-12-7-8-13(23)10-14(12)18(19)20/h2-10,23H,1H3/b15-9-.
What are the key properties of (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one?
(5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one has a molecular weight of 326.11 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-difluoroboranyl-4-hydroxyphenyl)methylidene]-3-methyl-2-phenylimidazol-4-one is sourced from PubChem (CID 134159566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).