dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate

C12H11ClFNO4 — CID 168569472

IUPACdimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(F)c1Cl)C(=O)OC
InChIInChI=1S/C12H11ClFNO4/c1-18-10(16)6-9(12(17)19-2)15-8-5-3-4-7(14)11(8)13/h3-6,15H,1-2H3/b9-6+
InChIKeyVFZPRFHLQBUICJ-RMKNXTFCSA-N
MW287.67 g/mol
LogP2.12
Rot. Bonds4

About dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate

dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate (PubChem CID 168569472) has the molecular formula C12H11ClFNO4 and a molecular weight of 287.67 g/mol. Its IUPAC name is dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
PubChem CID168569472
Molecular FormulaC12H11ClFNO4
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Namedimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(F)c1Cl)C(=O)OC
InChIInChI=1S/C12H11ClFNO4/c1-18-10(16)6-9(12(17)19-2)15-8-5-3-4-7(14)11(8)13/h3-6,15H,1-2H3/b9-6+
InChIKeyVFZPRFHLQBUICJ-RMKNXTFCSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
CID 168568910
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate (CID 168569472) is dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(F)c1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate?
The InChIKey is VFZPRFHLQBUICJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11ClFNO4/c1-18-10(16)6-9(12(17)19-2)15-8-5-3-4-7(14)11(8)13/h3-6,15H,1-2H3/b9-6+.
What are the key properties of dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate?
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate has a molecular weight of 287.67 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 168569472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).