[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate

C19H15IN2O4 — CID 55996026

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C19H15IN2O4/c1-12-8-15(20)6-7-16(12)22-18(23)10-25-19(24)14-4-2-13(3-5-14)17-9-21-11-26-17/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeySOGACXPHFSYXIM-UHFFFAOYSA-N
MW462.24 g/mol
LogP4.05
Rot. Bonds5

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate (PubChem CID 55996026) has the molecular formula C19H15IN2O4 and a molecular weight of 462.24 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
PubChem CID55996026
Molecular FormulaC19H15IN2O4
Molecular Weight462.24 g/mol
Exact Mass462.01
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C19H15IN2O4/c1-12-8-15(20)6-7-16(12)22-18(23)10-25-19(24)14-4-2-13(3-5-14)17-9-21-11-26-17/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeySOGACXPHFSYXIM-UHFFFAOYSA-N
XLogP4.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.24
LogP ≤ 54.05
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-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55837261
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538432
[2-(4-chloroanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55835848
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23986800
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3920863
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55836104
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate (CID 55996026) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate is Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc(-c2cnco2)cc1.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate?
The InChIKey is SOGACXPHFSYXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O4/c1-12-8-15(20)6-7-16(12)22-18(23)10-25-19(24)14-4-2-13(3-5-14)17-9-21-11-26-17/h2-9,11H,10H2,1H3,(H,22,23).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate has a molecular weight of 462.24 g/mol, XLogP of 4.05, 5 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] 4-(1,3-oxazol-5-yl)benzoate is sourced from PubChem (CID 55996026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).