diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate

C25H32N2O4 — CID 177483934

IUPACdiethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=C=CCC/C=N/N1CC1c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H32N2O4/c1-4-17-25(23(28)30-5-2,24(29)31-6-3)18-13-8-7-9-14-19-26-27-20-22(27)21-15-11-10-12-16-21/h4,7,10-13,15-16,19,22H,1,5-6,9,14,17-18,20H2,2-3H3/b26-19+
InChIKeyOHFRPGMLBWRARD-LGUFXXKBSA-N
MW424.54 g/mol
LogP4.60
Rot. Bonds13

About diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate

diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate (PubChem CID 177483934) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate
PubChem CID177483934
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namediethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=C=CCC/C=N/N1CC1c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H32N2O4/c1-4-17-25(23(28)30-5-2,24(29)31-6-3)18-13-8-7-9-14-19-26-27-20-22(27)21-15-11-10-12-16-21/h4,7,10-13,15-16,19,22H,1,5-6,9,14,17-18,20H2,2-3H3/b26-19+
InChIKeyOHFRPGMLBWRARD-LGUFXXKBSA-N
XLogP4.60
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate (CID 177483934) is diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate is C=CCC(CC=C=CCC/C=N/N1CC1c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate?
The InChIKey is OHFRPGMLBWRARD-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-17-25(23(28)30-5-2,24(29)31-6-3)18-13-8-7-9-14-19-26-27-20-22(27)21-15-11-10-12-16-21/h4,7,10-13,15-16,19,22H,1,5-6,9,14,17-18,20H2,2-3H3/b26-19+.
What are the key properties of diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate has a molecular weight of 424.54 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 177483934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).