4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

C18H21NO7 — CID 59202052

IUPAC4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H21NO7/c1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2/h4-10H,3,11-13H2,1-2H3/b10-9+
InChIKeyCRLXDCQHMBLGKY-MDZDMXLPSA-N
MW363.37 g/mol
LogP0.85
Rot. Bonds9

About 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 59202052) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID59202052
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H21NO7/c1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2/h4-10H,3,11-13H2,1-2H3/b10-9+
InChIKeyCRLXDCQHMBLGKY-MDZDMXLPSA-N
XLogP0.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (CID 59202052) is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CRLXDCQHMBLGKY-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21NO7/c1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2/h4-10H,3,11-13H2,1-2H3/b10-9+.
What are the key properties of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 363.37 g/mol, XLogP of 0.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 59202052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).