ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate

C23H21IO2 — CID 126752162

IUPACethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1
InChIInChI=1S/C23H21IO2/c1-3-16-5-7-17(8-6-16)20-13-21(15-22(24)14-20)18-9-11-19(12-10-18)23(25)26-4-2/h5-15H,3-4H2,1-2H3
InChIKeyLSAIRKBPOJYIKT-UHFFFAOYSA-N
MW456.32 g/mol
LogP6.36
Rot. Bonds5

About ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate

ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate (PubChem CID 126752162) has the molecular formula C23H21IO2 and a molecular weight of 456.32 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
PubChem CID126752162
Molecular FormulaC23H21IO2
Molecular Weight456.32 g/mol
Exact Mass456.06
IUPAC Nameethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1
InChIInChI=1S/C23H21IO2/c1-3-16-5-7-17(8-6-16)20-13-21(15-22(24)14-20)18-9-11-19(12-10-18)23(25)26-4-2/h5-15H,3-4H2,1-2H3
InChIKeyLSAIRKBPOJYIKT-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-(4-sulfanylphenyl)benzoate
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CID 162096711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
The IUPAC name of ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate (CID 126752162) is ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
The canonical SMILES for ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate is CCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1.
What is the InChIKey of ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
The InChIKey is LSAIRKBPOJYIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IO2/c1-3-16-5-7-17(8-6-16)20-13-21(15-22(24)14-20)18-9-11-19(12-10-18)23(25)26-4-2/h5-15H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate has a molecular weight of 456.32 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate is sourced from PubChem (CID 126752162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).