diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate

C21H27IO7 — CID 59747108

IUPACdiethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C/COC(C)=O)(Cc1cc(OC)ccc1I)C(=O)OCC
InChIInChI=1S/C21H27IO7/c1-5-27-19(24)21(20(25)28-6-2,11-7-8-12-29-15(3)23)14-16-13-17(26-4)9-10-18(16)22/h7-10,13H,5-6,11-12,14H2,1-4H3/b8-7+
InChIKeyWLLRXRGGTIJWCD-BQYQJAHWSA-N
MW518.34 g/mol
LogP3.46
Rot. Bonds11

About diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate

diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate (PubChem CID 59747108) has the molecular formula C21H27IO7 and a molecular weight of 518.34 g/mol. Its IUPAC name is diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate
PubChem CID59747108
Molecular FormulaC21H27IO7
Molecular Weight518.34 g/mol
Exact Mass518.08
IUPAC Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C/COC(C)=O)(Cc1cc(OC)ccc1I)C(=O)OCC
InChIInChI=1S/C21H27IO7/c1-5-27-19(24)21(20(25)28-6-2,11-7-8-12-29-15(3)23)14-16-13-17(26-4)9-10-18(16)22/h7-10,13H,5-6,11-12,14H2,1-4H3/b8-7+
InChIKeyWLLRXRGGTIJWCD-BQYQJAHWSA-N
XLogP3.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 158114335
diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate
CID 135073951
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
ethyl 2-amino-3-[5-(2-fluoroethoxy)-2-iodophenyl]-2-methylpropanoate
CID 90345465
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate
CID 138974831
2-(2-iodo-5-methoxyphenyl)acetaldehyde
CID 18627927
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10425768
diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
CID 91250283
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
ethyl acetate;4-methoxybenzoic acid
CID 158342660

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate (CID 59747108) is diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(C/C=C/COC(C)=O)(Cc1cc(OC)ccc1I)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate?
The InChIKey is WLLRXRGGTIJWCD-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H27IO7/c1-5-27-19(24)21(20(25)28-6-2,11-7-8-12-29-15(3)23)14-16-13-17(26-4)9-10-18(16)22/h7-10,13H,5-6,11-12,14H2,1-4H3/b8-7+.
What are the key properties of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate?
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate has a molecular weight of 518.34 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 59747108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).