4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione

C29H20N4O4 — CID 154936250

IUPAC4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ncco3)o2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H20N4O4/c34-27-25(28(35)33(23-14-8-3-9-15-23)32(27)22-12-6-2-7-13-22)20-24-16-17-26(37-24)31(29-30-18-19-36-29)21-10-4-1-5-11-21/h1-20H
InChIKeyRPBOTSLQIXWYKO-UHFFFAOYSA-N
MW488.50 g/mol
LogP6.12
Rot. Bonds6

About 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione

4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 154936250) has the molecular formula C29H20N4O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID154936250
Molecular FormulaC29H20N4O4
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC Name4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ncco3)o2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H20N4O4/c34-27-25(28(35)33(23-14-8-3-9-15-23)32(27)22-12-6-2-7-13-22)20-24-16-17-26(37-24)31(29-30-18-19-36-29)21-10-4-1-5-11-21/h1-20H
InChIKeyRPBOTSLQIXWYKO-UHFFFAOYSA-N
XLogP6.12
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione (CID 154936250) is 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ncco3)o2)C(=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is RPBOTSLQIXWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O4/c34-27-25(28(35)33(23-14-8-3-9-15-23)32(27)22-12-6-2-7-13-22)20-24-16-17-26(37-24)31(29-30-18-19-36-29)21-10-4-1-5-11-21/h1-20H.
What are the key properties of 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 488.50 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 154936250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).