ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate

C13H14I2O3 — CID 161350115

IUPACethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1cc(C)c(I)cc1I
InChIInChI=1S/C13H14I2O3/c1-3-17-13(16)5-4-6-18-12-7-9(2)10(14)8-11(12)15/h4-5,7-8H,3,6H2,1-2H3/b5-4+
InChIKeyCBZDSKAOKCORLL-SNAWJCMRSA-N
MW472.06 g/mol
LogP3.70
Rot. Bonds5

About ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate

ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate (PubChem CID 161350115) has the molecular formula C13H14I2O3 and a molecular weight of 472.06 g/mol. Its IUPAC name is ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
PubChem CID161350115
Molecular FormulaC13H14I2O3
Molecular Weight472.06 g/mol
Exact Mass471.90
IUPAC Nameethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1cc(C)c(I)cc1I
InChIInChI=1S/C13H14I2O3/c1-3-17-13(16)5-4-6-18-12-7-9(2)10(14)8-11(12)15/h4-5,7-8H,3,6H2,1-2H3/b5-4+
InChIKeyCBZDSKAOKCORLL-SNAWJCMRSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.06
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
CID 135012224
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
CID 59854860
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
ethyl (E)-5-(2-iodophenoxy)pent-2-enoate
CID 11508466
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
ethyl (E)-4-(4-chloro-3-fluorophenoxy)but-2-enoate
CID 82706563
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl (Z)-pent-2-enoate
CID 11332473

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate (CID 161350115) is ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate is CCOC(=O)/C=C/COc1cc(C)c(I)cc1I.
What is the InChIKey of ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate?
The InChIKey is CBZDSKAOKCORLL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14I2O3/c1-3-17-13(16)5-4-6-18-12-7-9(2)10(14)8-11(12)15/h4-5,7-8H,3,6H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate?
ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate has a molecular weight of 472.06 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate is sourced from PubChem (CID 161350115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).