(4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one

C23H20FN3O3 — CID 137136144

IUPAC(4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one
SMILESC/C(C1=C(c2ccccc2)C(C)(C)OC1=O)=C1/N=C(Nc2ccccc2F)NC1=O
InChIInChI=1S/C23H20FN3O3/c1-13(17-18(14-9-5-4-6-10-14)23(2,3)30-21(17)29)19-20(28)27-22(26-19)25-16-12-8-7-11-15(16)24/h4-12H,1-3H3,(H2,25,26,27,28)/b19-13-
InChIKeyPYIRNAWUVJYOSZ-UYRXBGFRSA-N
MW405.43 g/mol
LogP3.79
Rot. Bonds3

About (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one

(4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one (PubChem CID 137136144) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one
PubChem CID137136144
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name(4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one
SMILESC/C(C1=C(c2ccccc2)C(C)(C)OC1=O)=C1/N=C(Nc2ccccc2F)NC1=O
InChIInChI=1S/C23H20FN3O3/c1-13(17-18(14-9-5-4-6-10-14)23(2,3)30-21(17)29)19-20(28)27-22(26-19)25-16-12-8-7-11-15(16)24/h4-12H,1-3H3,(H2,25,26,27,28)/b19-13-
InChIKeyPYIRNAWUVJYOSZ-UYRXBGFRSA-N
XLogP3.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoroanilino)-4-phenylbenzoic acid
CID 68958907
3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
CID 163432197
N-[6-(2-fluoroanilino)pyridazin-3-yl]acetamide
CID 113047134
3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
CID 117102735
4-[3-[2-(2-fluoroanilino)-1,3-oxazol-5-yl]phenyl]-3-methyl-1,2-dihydropyrrol-5-one
CID 160905581
4-(2,6-difluorophenyl)-6-hydroxy-6-methyl-5-phenyl-1,2-dihydropyridazin-3-one
CID 90368768
3-[2-(2-fluoroanilino)-1,3-oxazol-5-yl]benzoic acid
CID 139434520
N-(2-fluorophenyl)-6-phenylpyridazin-3-amine
CID 110273579
(5S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051970
N-(2-fluorophenyl)-5-(2-fluorophenyl)imino-2-phenylimidazol-4-amine
CID 102160380
5-(2-fluoroanilino)-4-hydroxy-1H-pyrimidin-6-one
CID 71303466
5-fluoro-2-(2-fluoroanilino)benzoic acid
CID 82296808

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one (CID 137136144) is (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one is C/C(C1=C(c2ccccc2)C(C)(C)OC1=O)=C1/N=C(Nc2ccccc2F)NC1=O.
What is the InChIKey of (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one?
The InChIKey is PYIRNAWUVJYOSZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-13(17-18(14-9-5-4-6-10-14)23(2,3)30-21(17)29)19-20(28)27-22(26-19)25-16-12-8-7-11-15(16)24/h4-12H,1-3H3,(H2,25,26,27,28)/b19-13-.
What are the key properties of (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one?
(4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one has a molecular weight of 405.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-(5,5-dimethyl-2-oxo-4-phenylfuran-3-yl)ethylidene]-2-(2-fluoroanilino)-1H-imidazol-5-one is sourced from PubChem (CID 137136144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).