4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C18H13N2O5- — CID 4523065

IUPAC4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCC(C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O5/c1-10(15(21)19-12-8-6-11(7-9-12)18(24)25)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-10H,1H3,(H,19,21)(H,24,25)/p-1
InChIKeyGYRAAKULGNGUBH-UHFFFAOYSA-M
MW337.31 g/mol
LogP0.67
Rot. Bonds4

About 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 4523065) has the molecular formula C18H13N2O5- and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Name4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID4523065
Molecular FormulaC18H13N2O5-
Molecular Weight337.31 g/mol
Exact Mass337.08
IUPAC Name4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCC(C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O5/c1-10(15(21)19-12-8-6-11(7-9-12)18(24)25)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-10H,1H3,(H,19,21)(H,24,25)/p-1
InChIKeyGYRAAKULGNGUBH-UHFFFAOYSA-M
XLogP0.67
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.67
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

(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8917851
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233
3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788612
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 4523065) is 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CC(C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is GYRAAKULGNGUBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O5/c1-10(15(21)19-12-8-6-11(7-9-12)18(24)25)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-10H,1H3,(H,19,21)(H,24,25)/p-1.
What are the key properties of 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 337.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 4523065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).