bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate

C31H36N2O10 — CID 57497956

IUPACbis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C(\C)C(=O)OCC(=O)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C31H36N2O10/c1-4-40-29(37)19-32(17-24-12-8-6-9-13-24)26(34)21-42-28(36)16-23(3)31(39)43-22-27(35)33(20-30(38)41-5-2)18-25-14-10-7-11-15-25/h6-16H,4-5,17-22H2,1-3H3/b23-16+
InChIKeyUFKZYERZFGLGOD-XQNSMLJCSA-N
MW596.63 g/mol
LogP2.20
Rot. Bonds16

About bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate

bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate (PubChem CID 57497956) has the molecular formula C31H36N2O10 and a molecular weight of 596.63 g/mol. Its IUPAC name is bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
PubChem CID57497956
Molecular FormulaC31H36N2O10
Molecular Weight596.63 g/mol
Exact Mass596.24
IUPAC Namebis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C(\C)C(=O)OCC(=O)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C31H36N2O10/c1-4-40-29(37)19-32(17-24-12-8-6-9-13-24)26(34)21-42-28(36)16-23(3)31(39)43-22-27(35)33(20-30(38)41-5-2)18-25-14-10-7-11-15-25/h6-16H,4-5,17-22H2,1-3H3/b23-16+
InChIKeyUFKZYERZFGLGOD-XQNSMLJCSA-N
XLogP2.20
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The IUPAC name of bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate (CID 57497956) is bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate is CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C(\C)C(=O)OCC(=O)N(CC(=O)OCC)Cc1ccccc1.
What is the InChIKey of bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The InChIKey is UFKZYERZFGLGOD-XQNSMLJCSA-N. The full InChI is InChI=1S/C31H36N2O10/c1-4-40-29(37)19-32(17-24-12-8-6-9-13-24)26(34)21-42-28(36)16-23(3)31(39)43-22-27(35)33(20-30(38)41-5-2)18-25-14-10-7-11-15-25/h6-16H,4-5,17-22H2,1-3H3/b23-16+.
What are the key properties of bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate has a molecular weight of 596.63 g/mol, XLogP of 2.20, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 57497956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).