dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate

C12H11FINO4 — CID 168570321

IUPACdimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)c(I)c1)C(=O)OC
InChIInChI=1S/C12H11FINO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6+
InChIKeyGQWNEIRVMIBXOS-UXBLZVDNSA-N
MW379.13 g/mol
LogP2.07
Rot. Bonds4

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

dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate (PubChem CID 168570321) has the molecular formula C12H11FINO4 and a molecular weight of 379.13 g/mol. Its IUPAC name is dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
PubChem CID168570321
Molecular FormulaC12H11FINO4
Molecular Weight379.13 g/mol
Exact Mass378.97
IUPAC Namedimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)c(I)c1)C(=O)OC
InChIInChI=1S/C12H11FINO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6+
InChIKeyGQWNEIRVMIBXOS-UXBLZVDNSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.13
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl (E)-2-(3-fluoro-5-iodoanilino)but-2-enedioate
CID 168566265
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
CID 168567355

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate (CID 168570321) is dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(F)c(I)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate?
The InChIKey is GQWNEIRVMIBXOS-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11FINO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6+.
What are the key properties of dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate?
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate has a molecular weight of 379.13 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate is sourced from PubChem (CID 168570321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).