ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate

C12H12INO3 — CID 134655657

IUPACethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(I)c1OC
InChIInChI=1S/C12H12INO3/c1-3-17-10(15)6-8-4-5-9(7-14)11(13)12(8)16-2/h4-5H,3,6H2,1-2H3
InChIKeyIVNDCFQBFNVJLY-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate

ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate (PubChem CID 134655657) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
PubChem CID134655657
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Nameethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(I)c1OC
InChIInChI=1S/C12H12INO3/c1-3-17-10(15)6-8-4-5-9(7-14)11(13)12(8)16-2/h4-5H,3,6H2,1-2H3
InChIKeyIVNDCFQBFNVJLY-UHFFFAOYSA-N
XLogP2.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate 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

ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate (CID 134655657) is ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate is CCOC(=O)Cc1ccc(C#N)c(I)c1OC.
What is the InChIKey of ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate?
The InChIKey is IVNDCFQBFNVJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-3-17-10(15)6-8-4-5-9(7-14)11(13)12(8)16-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate?
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate has a molecular weight of 345.14 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate is sourced from PubChem (CID 134655657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).