ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

C19H16N2O5 — CID 2233373

IUPACethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1
InChIInChI=1S/C19H16N2O5/c1-3-26-19(25)12-5-4-6-13(9-12)20-16(22)11-7-8-14-15(10-11)18(24)21(2)17(14)23/h4-10H,3H2,1-2H3,(H,20,22)
InChIKeyXELOXAJQIGUBJJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.34
Rot. Bonds4

About ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate

ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (PubChem CID 2233373) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
PubChem CID2233373
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Nameethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1
InChIInChI=1S/C19H16N2O5/c1-3-26-19(25)12-5-4-6-13(9-12)20-16(22)11-7-8-14-15(10-11)18(24)21(2)17(14)23/h4-10H,3H2,1-2H3,(H,20,22)
InChIKeyXELOXAJQIGUBJJ-UHFFFAOYSA-N
XLogP2.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-(furan-3-carbonylamino)benzoate
CID 34142354
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
ethyl 3-acetamidobenzoate
CID 700589
N-(4-anilinophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46554436
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate (CID 2233373) is ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1.
What is the InChIKey of ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
The InChIKey is XELOXAJQIGUBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-3-26-19(25)12-5-4-6-13(9-12)20-16(22)11-7-8-14-15(10-11)18(24)21(2)17(14)23/h4-10H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate?
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 2233373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).