dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate

C15H19FN2O5 — CID 168568910

IUPACdimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
SMILESCOCCNc1cccc(F)c1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C15H19FN2O5/c1-21-8-7-17-11-6-4-5-10(16)14(11)18-12(15(20)23-3)9-13(19)22-2/h4-6,9,17-18H,7-8H2,1-3H3/b12-9+
InChIKeyPQTOKFZSNFDJDW-FMIVXFBMSA-N
MW326.32 g/mol
LogP1.53
Rot. Bonds8

About dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate

dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate (PubChem CID 168568910) has the molecular formula C15H19FN2O5 and a molecular weight of 326.32 g/mol. Its IUPAC name is dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
PubChem CID168568910
Molecular FormulaC15H19FN2O5
Molecular Weight326.32 g/mol
Exact Mass326.13
IUPAC Namedimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
SMILESCOCCNc1cccc(F)c1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C15H19FN2O5/c1-21-8-7-17-11-6-4-5-10(16)14(11)18-12(15(20)23-3)9-13(19)22-2/h4-6,9,17-18H,7-8H2,1-3H3/b12-9+
InChIKeyPQTOKFZSNFDJDW-FMIVXFBMSA-N
XLogP1.53
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[5-fluoro-2-(3-methoxypropylamino)anilino]but-2-enedioate
CID 168567997
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate
CID 168568019
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
CID 168569984

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate (CID 168568910) is dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate is COCCNc1cccc(F)c1N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate?
The InChIKey is PQTOKFZSNFDJDW-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H19FN2O5/c1-21-8-7-17-11-6-4-5-10(16)14(11)18-12(15(20)23-3)9-13(19)22-2/h4-6,9,17-18H,7-8H2,1-3H3/b12-9+.
What are the key properties of dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate?
dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate has a molecular weight of 326.32 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate is sourced from PubChem (CID 168568910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).