ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate

C23H22N2O6 — CID 2901522

IUPACethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C23H22N2O6/c1-2-30-23(29)14-5-8-16(9-6-14)24-20(26)15-7-10-18-19(12-15)22(28)25(21(18)27)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,26)
InChIKeyGOKAQAZTWIZJLG-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.89
Rot. Bonds6

About ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate

ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate (PubChem CID 2901522) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
PubChem CID2901522
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Nameethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C23H22N2O6/c1-2-30-23(29)14-5-8-16(9-6-14)24-20(26)15-7-10-18-19(12-15)22(28)25(21(18)27)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,26)
InChIKeyGOKAQAZTWIZJLG-UHFFFAOYSA-N
XLogP2.89
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate (CID 2901522) is ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The InChIKey is GOKAQAZTWIZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-2-30-23(29)14-5-8-16(9-6-14)24-20(26)15-7-10-18-19(12-15)22(28)25(21(18)27)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate has a molecular weight of 422.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2901522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).