[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C14H13IN2O4 — CID 7548746

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C14H13IN2O4/c1-8-13(9(2)21-17-8)14(19)20-7-12(18)16-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyQVKKHXYMNLAPKD-UHFFFAOYSA-N
MW400.17 g/mol
LogP2.69
Rot. Bonds4

About [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7548746) has the molecular formula C14H13IN2O4 and a molecular weight of 400.17 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7548746
Molecular FormulaC14H13IN2O4
Molecular Weight400.17 g/mol
Exact Mass399.99
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C14H13IN2O4/c1-8-13(9(2)21-17-8)14(19)20-7-12(18)16-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyQVKKHXYMNLAPKD-UHFFFAOYSA-N
XLogP2.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682165
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3920863
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4840689
[2-(3-iodoanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528032
[2-(3-acetamidoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531148
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563095
[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682209
[2-(3-methoxyanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507025
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548787
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682172
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-(2-ethoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682126

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7548746) is [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is QVKKHXYMNLAPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O4/c1-8-13(9(2)21-17-8)14(19)20-7-12(18)16-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,18).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 400.17 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7548746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).