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

C12H12FNO5 — CID 168566394

IUPACdimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(O)c(F)c1)C(=O)OC
InChIInChI=1S/C12H12FNO5/c1-18-11(16)6-9(12(17)19-2)14-7-3-4-10(15)8(13)5-7/h3-6,14-15H,1-2H3/b9-6+
InChIKeyKEAMWDPRWFHDMT-RMKNXTFCSA-N
MW269.23 g/mol
LogP1.17
Rot. Bonds4

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

dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate (PubChem CID 168566394) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
PubChem CID168566394
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Namedimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(O)c(F)c1)C(=O)OC
InChIInChI=1S/C12H12FNO5/c1-18-11(16)6-9(12(17)19-2)14-7-3-4-10(15)8(13)5-7/h3-6,14-15H,1-2H3/b9-6+
InChIKeyKEAMWDPRWFHDMT-RMKNXTFCSA-N
XLogP1.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
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 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
methyl N-(3-fluoro-4-hydroxyphenyl)carbamate
CID 64780328
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate (CID 168566394) is dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(O)c(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate?
The InChIKey is KEAMWDPRWFHDMT-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-18-11(16)6-9(12(17)19-2)14-7-3-4-10(15)8(13)5-7/h3-6,14-15H,1-2H3/b9-6+.
What are the key properties of dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate?
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate has a molecular weight of 269.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate is sourced from PubChem (CID 168566394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).