ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate

C18H16I2O3 — CID 122376704

IUPACethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C(I)=C(\I)c2ccccc2OC)cc1
InChIInChI=1S/C18H16I2O3/c1-3-23-18(21)13-10-8-12(9-11-13)16(19)17(20)14-6-4-5-7-15(14)22-2/h4-11H,3H2,1-2H3/b17-16+
InChIKeyCMUKCNGGALHIDA-WUKNDPDISA-N
MW534.13 g/mol
LogP5.57
Rot. Bonds5

About ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate

ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate (PubChem CID 122376704) has the molecular formula C18H16I2O3 and a molecular weight of 534.13 g/mol. Its IUPAC name is ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate
PubChem CID122376704
Molecular FormulaC18H16I2O3
Molecular Weight534.13 g/mol
Exact Mass533.92
IUPAC Nameethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C(I)=C(\I)c2ccccc2OC)cc1
InChIInChI=1S/C18H16I2O3/c1-3-23-18(21)13-10-8-12(9-11-13)16(19)17(20)14-6-4-5-7-15(14)22-2/h4-11H,3H2,1-2H3/b17-16+
InChIKeyCMUKCNGGALHIDA-WUKNDPDISA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.13
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1,2-diiodo-2-phenylethenyl]-2-methoxybenzene
CID 122376703
ethyl benzoate;phthalic acid
CID 159584831
ethyl 4-aminobenzoate;methyl 2-hydroxybenzoate
CID 11186177
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
CID 158970570
CID 158970570
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
2-methoxybenzoyl iodide
CID 139677083
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate (CID 122376704) is ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate is CCOC(=O)c1ccc(/C(I)=C(\I)c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate?
The InChIKey is CMUKCNGGALHIDA-WUKNDPDISA-N. The full InChI is InChI=1S/C18H16I2O3/c1-3-23-18(21)13-10-8-12(9-11-13)16(19)17(20)14-6-4-5-7-15(14)22-2/h4-11H,3H2,1-2H3/b17-16+.
What are the key properties of ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate?
ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate has a molecular weight of 534.13 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-1,2-diiodo-2-(2-methoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 122376704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).