dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate

C17H16F3NO5 — CID 177491493

IUPACdimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)\C(C(=O)c1cccc(C(F)(F)F)c1)=C(/C)N
InChIInChI=1S/C17H16F3NO5/c1-9(21)14(12(16(24)26-3)8-13(22)25-2)15(23)10-5-4-6-11(7-10)17(18,19)20/h4-8H,21H2,1-3H3/b12-8+,14-9-
InChIKeyYEGOTOIMZBKROH-DRIRWXSCSA-N
MW371.31 g/mol
LogP2.39
Rot. Bonds5

About dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate

dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate (PubChem CID 177491493) has the molecular formula C17H16F3NO5 and a molecular weight of 371.31 g/mol. Its IUPAC name is dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate
PubChem CID177491493
Molecular FormulaC17H16F3NO5
Molecular Weight371.31 g/mol
Exact Mass371.10
IUPAC Namedimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)\C(C(=O)c1cccc(C(F)(F)F)c1)=C(/C)N
InChIInChI=1S/C17H16F3NO5/c1-9(21)14(12(16(24)26-3)8-13(22)25-2)15(23)10-5-4-6-11(7-10)17(18,19)20/h4-8H,21H2,1-3H3/b12-8+,14-9-
InChIKeyYEGOTOIMZBKROH-DRIRWXSCSA-N
XLogP2.39
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate (CID 177491493) is dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate is COC(=O)/C=C(C(=O)OC)\C(C(=O)c1cccc(C(F)(F)F)c1)=C(/C)N.
What is the InChIKey of dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate?
The InChIKey is YEGOTOIMZBKROH-DRIRWXSCSA-N. The full InChI is InChI=1S/C17H16F3NO5/c1-9(21)14(12(16(24)26-3)8-13(22)25-2)15(23)10-5-4-6-11(7-10)17(18,19)20/h4-8H,21H2,1-3H3/b12-8+,14-9-.
What are the key properties of dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate?
dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate has a molecular weight of 371.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate is sourced from PubChem (CID 177491493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).