dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate

C15H15NO5 — CID 168569164

IUPACdimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
SMILESC#Cc1cc(N/C(=C/C(=O)OC)C(=O)OC)ccc1OC
InChIInChI=1S/C15H15NO5/c1-5-10-8-11(6-7-13(10)19-2)16-12(15(18)21-4)9-14(17)20-3/h1,6-9,16H,2-4H3/b12-9+
InChIKeyQOKPRWPLLFZYLH-FMIVXFBMSA-N
MW289.29 g/mol
LogP1.32
Rot. Bonds5

About dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate

dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate (PubChem CID 168569164) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
PubChem CID168569164
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namedimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
SMILESC#Cc1cc(N/C(=C/C(=O)OC)C(=O)OC)ccc1OC
InChIInChI=1S/C15H15NO5/c1-5-10-8-11(6-7-13(10)19-2)16-12(15(18)21-4)9-14(17)20-3/h1,6-9,16H,2-4H3/b12-9+
InChIKeyQOKPRWPLLFZYLH-FMIVXFBMSA-N
XLogP1.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
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-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
CID 168567761
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate (CID 168569164) is dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate is C#Cc1cc(N/C(=C/C(=O)OC)C(=O)OC)ccc1OC.
What is the InChIKey of dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate?
The InChIKey is QOKPRWPLLFZYLH-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H15NO5/c1-5-10-8-11(6-7-13(10)19-2)16-12(15(18)21-4)9-14(17)20-3/h1,6-9,16H,2-4H3/b12-9+.
What are the key properties of dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate?
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate has a molecular weight of 289.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate is sourced from PubChem (CID 168569164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).