2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione

C19H16N2O4 — CID 44614778

IUPAC2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione
SMILESNC1=NOC(=O)C1C(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H16N2O4/c20-18-16(19(24)25-21-18)14(17(23)13-9-5-2-6-10-13)11-15(22)12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H2,20,21)
InChIKeyBJGGTNAQXKKAKT-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.20
Rot. Bonds6

About 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione

2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione (PubChem CID 44614778) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione
PubChem CID44614778
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione
SMILESNC1=NOC(=O)C1C(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H16N2O4/c20-18-16(19(24)25-21-18)14(17(23)13-9-5-2-6-10-13)11-15(22)12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H2,20,21)
InChIKeyBJGGTNAQXKKAKT-UHFFFAOYSA-N
XLogP2.20
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione
CID 24881984
2-(3-amino-5-imino-4H-1,2-oxazol-4-yl)-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 44515790
5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione
CID 24882062
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]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 24882235
4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 50885318
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 50885556
ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate
CID 122373277
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione (CID 44614778) is 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione is NC1=NOC(=O)C1C(CC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is BJGGTNAQXKKAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-18-16(19(24)25-21-18)14(17(23)13-9-5-2-6-10-13)11-15(22)12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H2,20,21).
What are the key properties of 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione?
2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 336.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 44614778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).