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

C15H15IN2O4 — CID 3920863

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1c(C)noc1C
InChIInChI=1S/C15H15IN2O4/c1-8-6-11(16)4-5-12(8)17-13(19)7-21-15(20)14-9(2)18-22-10(14)3/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyOMIWEKCSPBHERS-UHFFFAOYSA-N
MW414.20 g/mol
LogP3.00
Rot. Bonds4

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

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3920863) has the molecular formula C15H15IN2O4 and a molecular weight of 414.20 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3920863
Molecular FormulaC15H15IN2O4
Molecular Weight414.20 g/mol
Exact Mass414.01
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1c(C)noc1C
InChIInChI=1S/C15H15IN2O4/c1-8-6-11(16)4-5-12(8)17-13(19)7-21-15(20)14-9(2)18-22-10(14)3/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyOMIWEKCSPBHERS-UHFFFAOYSA-N
XLogP3.00
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3920863) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1cc(I)ccc1NC(=O)COC(=O)c1c(C)noc1C.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is OMIWEKCSPBHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O4/c1-8-6-11(16)4-5-12(8)17-13(19)7-21-15(20)14-9(2)18-22-10(14)3/h4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 414.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3920863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).