ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate

C15H17IN2O3 — CID 171514554

IUPACethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(OC)cc2)n(C)c1I
InChIInChI=1S/C15H17IN2O3/c1-4-21-15(19)13-14(16)18(2)12(17-13)9-10-5-7-11(20-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyMDXRWOVWBIBZDX-UHFFFAOYSA-N
MW400.22 g/mol
LogP2.80
Rot. Bonds5

About ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate

ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate (PubChem CID 171514554) has the molecular formula C15H17IN2O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate
PubChem CID171514554
Molecular FormulaC15H17IN2O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Nameethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(OC)cc2)n(C)c1I
InChIInChI=1S/C15H17IN2O3/c1-4-21-15(19)13-14(16)18(2)12(17-13)9-10-5-7-11(20-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyMDXRWOVWBIBZDX-UHFFFAOYSA-N
XLogP2.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate (CID 171514554) is ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate is CCOC(=O)c1nc(Cc2ccc(OC)cc2)n(C)c1I.
What is the InChIKey of ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate?
The InChIKey is MDXRWOVWBIBZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3/c1-4-21-15(19)13-14(16)18(2)12(17-13)9-10-5-7-11(20-3)8-6-10/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate?
ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate has a molecular weight of 400.22 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 171514554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).