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

C23H22N2O6 — CID 2976690

IUPACethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C23H22N2O6/c1-2-30-23(29)15-5-3-6-16(11-15)24-20(26)14-8-9-18-19(12-14)22(28)25(21(18)27)13-17-7-4-10-31-17/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,26)
InChIKeyURKNIBFQRILCCH-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.89
Rot. Bonds6

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

ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate (PubChem CID 2976690) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
PubChem CID2976690
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Nameethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C23H22N2O6/c1-2-30-23(29)15-5-3-6-16(11-15)24-20(26)14-8-9-18-19(12-14)22(28)25(21(18)27)13-17-7-4-10-31-17/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,26)
InChIKeyURKNIBFQRILCCH-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'}

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

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Related Compounds

[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
(2S)-N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1,3-dihydroisobenzofuran-1-yl)pyrrolidine-2-carboxamide
CID 16399068
3-[[[1,3-Dioxo-2-(2-oxolanylmethyl)-5-isoindolyl]-oxomethyl]amino]benzoic acid
CID 2885307
methyl 3-{[(2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoate
CID 1359438
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1366285
3-{[(2-ethyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 839416
3-({[2-(2-furylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 1026475
1,3-Diketo-2-phenethyl-isoindoline-5-carboxylic acid [2-keto-2-(p-phenetidino)ethyl] ester
CID 1188295
3-[[(2-Cyclohexyl-1,3-dioxo-5-isoindolyl)-oxomethyl]amino]benzoic acid
CID 1230975
3-({[2-(2-furylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)-2-methylbenzoic acid
CID 2233154
2-(1,3-dioxoisoindol-2-yl)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2387645
(2-Anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2455239

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate (CID 2976690) is ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.
What is the InChIKey of ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The InChIKey is URKNIBFQRILCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-2-30-23(29)15-5-3-6-16(11-15)24-20(26)14-8-9-18-19(12-14)22(28)25(21(18)27)13-17-7-4-10-31-17/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
ethyl 3-[[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 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2976690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).