dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate

C16H19NO6 — CID 102235626

IUPACdimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate
SMILESCCCOC(=O)N(/C(=C/C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C16H19NO6/c1-4-10-23-16(20)17(12-8-6-5-7-9-12)13(15(19)22-3)11-14(18)21-2/h5-9,11H,4,10H2,1-3H3/b13-11+
InChIKeyFONHYPIHRJLTJI-ACCUITESSA-N
MW321.33 g/mol
LogP2.27
Rot. Bonds6

About dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate

dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate (PubChem CID 102235626) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate
PubChem CID102235626
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namedimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate
SMILESCCCOC(=O)N(/C(=C/C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C16H19NO6/c1-4-10-23-16(20)17(12-8-6-5-7-9-12)13(15(19)22-3)11-14(18)21-2/h5-9,11H,4,10H2,1-3H3/b13-11+
InChIKeyFONHYPIHRJLTJI-ACCUITESSA-N
XLogP2.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Dimethyl 2-(phenylamino)maleate
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dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate
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Mkzntkzqczrcqa-pknbqfbnsa-
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ethyl 3-(4-fluorophenyl)-2-methyl-6-oxo-2H-1,3-oxazine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate (CID 102235626) is dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate is CCCOC(=O)N(/C(=C/C(=O)OC)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate?
The InChIKey is FONHYPIHRJLTJI-ACCUITESSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-10-23-16(20)17(12-8-6-5-7-9-12)13(15(19)22-3)11-14(18)21-2/h5-9,11H,4,10H2,1-3H3/b13-11+.
What are the key properties of dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate?
dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate has a molecular weight of 321.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(N-propoxycarbonylanilino)but-2-enedioate is sourced from PubChem (CID 102235626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).