methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate

C16H14INO4 — CID 7763964

IUPACmethyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)Nc1ccccc1I
InChIInChI=1S/C16H14INO4/c1-21-16(20)11-6-2-5-9-14(11)22-10-15(19)18-13-8-4-3-7-12(13)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyJDPOUTTVMYVUNP-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate

methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate (PubChem CID 7763964) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate
PubChem CID7763964
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC Namemethyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)Nc1ccccc1I
InChIInChI=1S/C16H14INO4/c1-21-16(20)11-6-2-5-9-14(11)22-10-15(19)18-13-8-4-3-7-12(13)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyJDPOUTTVMYVUNP-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate 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

[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908484
methyl 2-[2-oxo-2-(2-phenylanilino)ethoxy]benzoate
CID 7763998
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
N-(2-iodophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 7900625
methyl 2-[2-(2,5-difluoroanilino)-2-oxoethoxy]benzoate
CID 7763972
N-(2-iodophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 21212586
[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2636059
methyl 2-[[2-(2,4-difluorophenoxy)acetyl]amino]benzoate
CID 797161
methyl 3-[[2-(2-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543416
methyl 2-hydroxy-3-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]benzoate
CID 56543418
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-iodophenyl)acetamide
CID 1329877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate (CID 7763964) is methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)Nc1ccccc1I.
What is the InChIKey of methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate?
The InChIKey is JDPOUTTVMYVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-21-16(20)11-6-2-5-9-14(11)22-10-15(19)18-13-8-4-3-7-12(13)17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate?
methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate has a molecular weight of 411.20 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7763964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).