[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate

C17H16INO4 — CID 35222238

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate
SMILESCOc1ccc(C)cc1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C17H16INO4/c1-11-7-8-15(22-2)12(9-11)17(21)23-10-16(20)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAOVMLQXJFHPNPY-UHFFFAOYSA-N
MW425.22 g/mol
LogP3.40
Rot. Bonds5

About [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate

[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate (PubChem CID 35222238) has the molecular formula C17H16INO4 and a molecular weight of 425.22 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate
PubChem CID35222238
Molecular FormulaC17H16INO4
Molecular Weight425.22 g/mol
Exact Mass425.01
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate
SMILESCOc1ccc(C)cc1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C17H16INO4/c1-11-7-8-15(22-2)12(9-11)17(21)23-10-16(20)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAOVMLQXJFHPNPY-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-iodophenyl)-2-methoxy-5-methylbenzamide
CID 34049921
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2636059
2-(2-iodoanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 26506643
[2-(2-methylsulfonylanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738370
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908484
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate (CID 35222238) is [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate is COc1ccc(C)cc1C(=O)OCC(=O)Nc1ccccc1I.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate?
The InChIKey is AOVMLQXJFHPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO4/c1-11-7-8-15(22-2)12(9-11)17(21)23-10-16(20)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate?
[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate has a molecular weight of 425.22 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate is sourced from PubChem (CID 35222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).