ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C28H25N3O7 — CID 2962720

IUPACethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H25N3O7/c1-2-36-27(34)19-9-11-21(12-10-19)31-25(32)15-22(26(31)33)30(28(35)29-20-6-4-3-5-7-20)16-18-8-13-23-24(14-18)38-17-37-23/h3-14,22H,2,15-17H2,1H3,(H,29,35)
InChIKeyLEXAKXVYFRRTCR-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.96
Rot. Bonds7

About ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2962720) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2962720
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Nameethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H25N3O7/c1-2-36-27(34)19-9-11-21(12-10-19)31-25(32)15-22(26(31)33)30(28(35)29-20-6-4-3-5-7-20)16-18-8-13-23-24(14-18)38-17-37-23/h3-14,22H,2,15-17H2,1H3,(H,29,35)
InChIKeyLEXAKXVYFRRTCR-UHFFFAOYSA-N
XLogP3.96
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate 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 ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2962720) is ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LEXAKXVYFRRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-2-36-27(34)19-9-11-21(12-10-19)31-25(32)15-22(26(31)33)30(28(35)29-20-6-4-3-5-7-20)16-18-8-13-23-24(14-18)38-17-37-23/h3-14,22H,2,15-17H2,1H3,(H,29,35).
What are the key properties of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 515.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(phenylcarbamoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2962720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).