ethyl 2,4-diiodo-5-methoxybenzoate

C10H10I2O3 — CID 134645167

IUPACethyl 2,4-diiodo-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(I)cc1I
InChIInChI=1S/C10H10I2O3/c1-3-15-10(13)6-4-9(14-2)8(12)5-7(6)11/h4-5H,3H2,1-2H3
InChIKeyXMQTXNHRPIYMPR-UHFFFAOYSA-N
MW432.00 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2,4-diiodo-5-methoxybenzoate

ethyl 2,4-diiodo-5-methoxybenzoate (PubChem CID 134645167) has the molecular formula C10H10I2O3 and a molecular weight of 432.00 g/mol. Its IUPAC name is ethyl 2,4-diiodo-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2,4-diiodo-5-methoxybenzoate
PubChem CID134645167
Molecular FormulaC10H10I2O3
Molecular Weight432.00 g/mol
Exact Mass431.87
IUPAC Nameethyl 2,4-diiodo-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(I)cc1I
InChIInChI=1S/C10H10I2O3/c1-3-15-10(13)6-4-9(14-2)8(12)5-7(6)11/h4-5H,3H2,1-2H3
InChIKeyXMQTXNHRPIYMPR-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.00
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 2-(difluoromethyl)-6-iodo-5-methoxypyridine-3-carboxylate
CID 133101859
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
ethyl 2-fluoro-5-iodo-3-methoxybenzoate
CID 164891233
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
CID 118029444
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 5-methoxy-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69225135

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diiodo-5-methoxybenzoate?
The IUPAC name of ethyl 2,4-diiodo-5-methoxybenzoate (CID 134645167) is ethyl 2,4-diiodo-5-methoxybenzoate.
What is the SMILES notation for ethyl 2,4-diiodo-5-methoxybenzoate?
The canonical SMILES for ethyl 2,4-diiodo-5-methoxybenzoate is CCOC(=O)c1cc(OC)c(I)cc1I.
What is the InChIKey of ethyl 2,4-diiodo-5-methoxybenzoate?
The InChIKey is XMQTXNHRPIYMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10I2O3/c1-3-15-10(13)6-4-9(14-2)8(12)5-7(6)11/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2,4-diiodo-5-methoxybenzoate?
ethyl 2,4-diiodo-5-methoxybenzoate has a molecular weight of 432.00 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diiodo-5-methoxybenzoate is sourced from PubChem (CID 134645167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).