[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H17ClN4O7 — CID 55485429

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c3c(C)noc3n2)c(C)o1
InChIInChI=1S/C22H17ClN4O7/c1-10-6-14(12(3)33-10)17-8-15(20-11(2)26-34-21(20)25-17)22(29)32-9-19(28)24-16-5-4-13(23)7-18(16)27(30)31/h4-8H,9H2,1-3H3,(H,24,28)
InChIKeyXBNXZKZQLIEAJL-UHFFFAOYSA-N
MW484.85 g/mol
LogP4.77
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55485429) has the molecular formula C22H17ClN4O7 and a molecular weight of 484.85 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55485429
Molecular FormulaC22H17ClN4O7
Molecular Weight484.85 g/mol
Exact Mass484.08
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c3c(C)noc3n2)c(C)o1
InChIInChI=1S/C22H17ClN4O7/c1-10-6-14(12(3)33-10)17-8-15(20-11(2)26-34-21(20)25-17)22(29)32-9-19(28)24-16-5-4-13(23)7-18(16)27(30)31/h4-8H,9H2,1-3H3,(H,24,28)
InChIKeyXBNXZKZQLIEAJL-UHFFFAOYSA-N
XLogP4.77
TPSA150.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.85
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485511
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737610
[2-oxo-2-(pentylamino)ethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35733201
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46687465
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
N-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119383829
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46687467
(4-methoxyphenyl) 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18145006
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55485429) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c3c(C)noc3n2)c(C)o1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XBNXZKZQLIEAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O7/c1-10-6-14(12(3)33-10)17-8-15(20-11(2)26-34-21(20)25-17)22(29)32-9-19(28)24-16-5-4-13(23)7-18(16)27(30)31/h4-8H,9H2,1-3H3,(H,24,28).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 484.85 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55485429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).