dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate

C15H17F2NO6 — CID 168567761

IUPACdimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC)c(OCC(F)F)c1)C(=O)OC
InChIInChI=1S/C15H17F2NO6/c1-21-11-5-4-9(6-12(11)24-8-13(16)17)18-10(15(20)23-3)7-14(19)22-2/h4-7,13,18H,8H2,1-3H3/b10-7+
InChIKeyNNPFWVZSLWTSLV-JXMROGBWSA-N
MW345.30 g/mol
LogP1.98
Rot. Bonds8

About dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate

dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate (PubChem CID 168567761) has the molecular formula C15H17F2NO6 and a molecular weight of 345.30 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
PubChem CID168567761
Molecular FormulaC15H17F2NO6
Molecular Weight345.30 g/mol
Exact Mass345.10
IUPAC Namedimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC)c(OCC(F)F)c1)C(=O)OC
InChIInChI=1S/C15H17F2NO6/c1-21-11-5-4-9(6-12(11)24-8-13(16)17)18-10(15(20)23-3)7-14(19)22-2/h4-7,13,18H,8H2,1-3H3/b10-7+
InChIKeyNNPFWVZSLWTSLV-JXMROGBWSA-N
XLogP1.98
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 51.98
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

dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate (CID 168567761) is dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OC)c(OCC(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate?
The InChIKey is NNPFWVZSLWTSLV-JXMROGBWSA-N. The full InChI is InChI=1S/C15H17F2NO6/c1-21-11-5-4-9(6-12(11)24-8-13(16)17)18-10(15(20)23-3)7-14(19)22-2/h4-7,13,18H,8H2,1-3H3/b10-7+.
What are the key properties of dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate?
dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate has a molecular weight of 345.30 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate is sourced from PubChem (CID 168567761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).