ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate

C18H19ClN2O6 — CID 11610913

IUPACethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(Cc1onc(C)c1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O6/c1-4-26-18(23)16(11(3)22)13(12-7-5-6-8-14(12)19)9-15-17(21(24)25)10(2)20-27-15/h5-8,13,16H,4,9H2,1-3H3
InChIKeyWJNBOALTUXMATL-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.64
Rot. Bonds8

About ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate

ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate (PubChem CID 11610913) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate
PubChem CID11610913
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(Cc1onc(C)c1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O6/c1-4-26-18(23)16(11(3)22)13(12-7-5-6-8-14(12)19)9-15-17(21(24)25)10(2)20-27-15/h5-8,13,16H,4,9H2,1-3H3
InChIKeyWJNBOALTUXMATL-UHFFFAOYSA-N
XLogP3.64
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate
CID 53236050
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one
CID 11235473
ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
CID 132529914
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
CID 83886237
3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
CID 134942360
5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 54753368
1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone
CID 134129151
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-1-amine
CID 83880458
ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
CID 42643700
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate?
The IUPAC name of ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate (CID 11610913) is ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate.
What is the SMILES notation for ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate?
The canonical SMILES for ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate is CCOC(=O)C(C(C)=O)C(Cc1onc(C)c1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate?
The InChIKey is WJNBOALTUXMATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-4-26-18(23)16(11(3)22)13(12-7-5-6-8-14(12)19)9-15-17(21(24)25)10(2)20-27-15/h5-8,13,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate?
ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate has a molecular weight of 394.81 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate is sourced from PubChem (CID 11610913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).