2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione

C19H15Cl2N3O3 — CID 44515790

IUPAC2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione
SMILES[H]/N=C1\ON=C(N)C1C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3O3/c20-12-5-1-10(2-6-12)15(25)9-14(16-18(22)24-27-19(16)23)17(26)11-3-7-13(21)8-4-11/h1-8,14,16,23H,9H2,(H2,22,24)/b23-19-
InChIKeyKMUPFVBEIFIZQB-NMWGTECJSA-N
MW404.25 g/mol
LogP3.96
Rot. Bonds6

About 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione

2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione (PubChem CID 44515790) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione
PubChem CID44515790
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Name2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione
SMILES[H]/N=C1\ON=C(N)C1C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3O3/c20-12-5-1-10(2-6-12)15(25)9-14(16-18(22)24-27-19(16)23)17(26)11-3-7-13(21)8-4-11/h1-8,14,16,23H,9H2,(H2,22,24)/b23-19-
InChIKeyKMUPFVBEIFIZQB-NMWGTECJSA-N
XLogP3.96
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione
CID 44614778
6-amino-5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-5H-pyrimidine-2,4-dione
CID 44613002
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 24882235
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
1-(4-chlorophenyl)-3-methyl-4-trimethylsilylbutan-1-one
CID 101447397
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
CID 134357964
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione
CID 24881984
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
CID 18939015
5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione
CID 24882062

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione?
The IUPAC name of 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione (CID 44515790) is 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione.
What is the SMILES notation for 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione?
The canonical SMILES for 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione is [H]/N=C1\ON=C(N)C1C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione?
The InChIKey is KMUPFVBEIFIZQB-NMWGTECJSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c20-12-5-1-10(2-6-12)15(25)9-14(16-18(22)24-27-19(16)23)17(26)11-3-7-13(21)8-4-11/h1-8,14,16,23H,9H2,(H2,22,24)/b23-19-.
What are the key properties of 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione?
2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione has a molecular weight of 404.25 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione is sourced from PubChem (CID 44515790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).