dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate

C13H13FINO5 — CID 168569460

IUPACdimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(I)c(F)c1OC)C(=O)OC
InChIInChI=1S/C13H13FINO5/c1-19-10(17)6-9(13(18)21-3)16-8-5-4-7(15)11(14)12(8)20-2/h4-6,16H,1-3H3/b9-6+
InChIKeyUCXDYVZMUPPDPU-RMKNXTFCSA-N
MW409.15 g/mol
LogP2.08
Rot. Bonds5

About dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate

dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate (PubChem CID 168569460) has the molecular formula C13H13FINO5 and a molecular weight of 409.15 g/mol. Its IUPAC name is dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
PubChem CID168569460
Molecular FormulaC13H13FINO5
Molecular Weight409.15 g/mol
Exact Mass408.98
IUPAC Namedimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(I)c(F)c1OC)C(=O)OC
InChIInChI=1S/C13H13FINO5/c1-19-10(17)6-9(13(18)21-3)16-8-5-4-7(15)11(14)12(8)20-2/h4-6,16H,1-3H3/b9-6+
InChIKeyUCXDYVZMUPPDPU-RMKNXTFCSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate (CID 168569460) is dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(I)c(F)c1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate?
The InChIKey is UCXDYVZMUPPDPU-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H13FINO5/c1-19-10(17)6-9(13(18)21-3)16-8-5-4-7(15)11(14)12(8)20-2/h4-6,16H,1-3H3/b9-6+.
What are the key properties of dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate?
dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate has a molecular weight of 409.15 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate is sourced from PubChem (CID 168569460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).