ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate

C23H24N2O5 — CID 24789447

IUPACethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1
InChIInChI=1S/C23H24N2O5/c1-2-29-23(28)15-8-10-17(11-9-15)24-21(26)19-7-3-5-16-13-25(22(27)20(16)19)14-18-6-4-12-30-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,24,26)
InChIKeyPKGKHNCOCOQXSJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.25
Rot. Bonds6

About ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate

ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate (PubChem CID 24789447) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate
PubChem CID24789447
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1
InChIInChI=1S/C23H24N2O5/c1-2-29-23(28)15-8-10-17(11-9-15)24-21(26)19-7-3-5-16-13-25(22(27)20(16)19)14-18-6-4-12-30-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,24,26)
InChIKeyPKGKHNCOCOQXSJ-UHFFFAOYSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4784392
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
3-[[[1,3-Dioxo-2-(2-oxolanylmethyl)-5-isoindolyl]-oxomethyl]amino]benzoic acid
CID 2885307
Methyl 4-(isoindoline-2-carboxamido)benzoate
CID 68748359
4-(3-Oxo-1,3-dihydro-isobenzofuran-1-ylamino)-benzoic acid ethyl ester
CID 649628
ethyl 4-[(2,3-dihydro-1H-indol-1-ylcarbonyl)amino]benzoate
CID 971721
Ethyl 4-{[4-(4-morpholinylmethyl)benzoyl]amino}benzoate
CID 1257531
2-(1,3-dioxoisoindol-2-yl)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2387645
2-(Benzylamino)-2-oxoethyl 4-(acetylamino)benzoate
CID 2429104

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate (CID 24789447) is ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1.
What is the InChIKey of ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate?
The InChIKey is PKGKHNCOCOQXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-29-23(28)15-8-10-17(11-9-15)24-21(26)19-7-3-5-16-13-25(22(27)20(16)19)14-18-6-4-12-30-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate?
ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 24789447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).