dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate

C18H21F2NO6 — CID 168568632

IUPACdimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)c(OCC2CCOCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C18H21F2NO6/c1-24-16(22)9-15(18(23)25-2)21-12-7-13(19)17(14(20)8-12)27-10-11-3-5-26-6-4-11/h7-9,11,21H,3-6,10H2,1-2H3/b15-9+
InChIKeyPTIOTIDZWPEBCK-OQLLNIDSSA-N
MW385.36 g/mol
LogP2.41
Rot. Bonds7

About dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate (PubChem CID 168568632) has the molecular formula C18H21F2NO6 and a molecular weight of 385.36 g/mol. Its IUPAC name is dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate
PubChem CID168568632
Molecular FormulaC18H21F2NO6
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Namedimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)c(OCC2CCOCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C18H21F2NO6/c1-24-16(22)9-15(18(23)25-2)21-12-7-13(19)17(14(20)8-12)27-10-11-3-5-26-6-4-11/h7-9,11,21H,3-6,10H2,1-2H3/b15-9+
InChIKeyPTIOTIDZWPEBCK-OQLLNIDSSA-N
XLogP2.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
N-[3,5-difluoro-4-(oxiran-2-ylmethoxy)phenyl]acetamide
CID 539751
2-cyano-N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]acetamide
CID 168521390
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine
CID 168514291
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
CID 62383203
2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608747
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
CID 168568423

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate (CID 168568632) is dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(F)c(OCC2CCOCC2)c(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate?
The InChIKey is PTIOTIDZWPEBCK-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H21F2NO6/c1-24-16(22)9-15(18(23)25-2)21-12-7-13(19)17(14(20)8-12)27-10-11-3-5-26-6-4-11/h7-9,11,21H,3-6,10H2,1-2H3/b15-9+.
What are the key properties of dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate has a molecular weight of 385.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168568632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).