ethyl 2-[(3-iodophenyl)iminomethyl]butanoate

C13H16INO2 — CID 123703555

IUPACethyl 2-[(3-iodophenyl)iminomethyl]butanoate
SMILESCCOC(=O)C(/C=N/c1cccc(I)c1)CC
InChIInChI=1S/C13H16INO2/c1-3-10(13(16)17-4-2)9-15-12-7-5-6-11(14)8-12/h5-10H,3-4H2,1-2H3/b15-9+
InChIKeyLTXNPEOGHBZFDQ-OQLLNIDSSA-N
MW345.18 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-[(3-iodophenyl)iminomethyl]butanoate

ethyl 2-[(3-iodophenyl)iminomethyl]butanoate (PubChem CID 123703555) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is ethyl 2-[(3-iodophenyl)iminomethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-iodophenyl)iminomethyl]butanoate
PubChem CID123703555
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Nameethyl 2-[(3-iodophenyl)iminomethyl]butanoate
SMILESCCOC(=O)C(/C=N/c1cccc(I)c1)CC
InChIInChI=1S/C13H16INO2/c1-3-10(13(16)17-4-2)9-15-12-7-5-6-11(14)8-12/h5-10H,3-4H2,1-2H3/b15-9+
InChIKeyLTXNPEOGHBZFDQ-OQLLNIDSSA-N
XLogP3.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[(3-iodophenyl)iminomethyl]butanoate 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

diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
CID 91495713
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
ethyl 2-[(2-bromo-4-hydroxyphenyl)methyl]-3-(4-iodophenyl)iminopropanoate
CID 90965225
ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
CID 171249950
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
CID 5039258
5-ethoxy-2-[(3-iodophenyl)iminomethyl]phenol
CID 135704199
ethyl 2-(3-bromo-2-methylphenyl)-3-[3-(dimethylamino)phenyl]iminopropanoate
CID 90781744
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
CID 101016344
ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537640
ethyl 2-phenyliminoacetate
CID 7095267
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-iodophenyl)iminomethyl]butanoate?
The IUPAC name of ethyl 2-[(3-iodophenyl)iminomethyl]butanoate (CID 123703555) is ethyl 2-[(3-iodophenyl)iminomethyl]butanoate.
What is the SMILES notation for ethyl 2-[(3-iodophenyl)iminomethyl]butanoate?
The canonical SMILES for ethyl 2-[(3-iodophenyl)iminomethyl]butanoate is CCOC(=O)C(/C=N/c1cccc(I)c1)CC.
What is the InChIKey of ethyl 2-[(3-iodophenyl)iminomethyl]butanoate?
The InChIKey is LTXNPEOGHBZFDQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16INO2/c1-3-10(13(16)17-4-2)9-15-12-7-5-6-11(14)8-12/h5-10H,3-4H2,1-2H3/b15-9+.
What are the key properties of ethyl 2-[(3-iodophenyl)iminomethyl]butanoate?
ethyl 2-[(3-iodophenyl)iminomethyl]butanoate has a molecular weight of 345.18 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-iodophenyl)iminomethyl]butanoate is sourced from PubChem (CID 123703555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).