[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C25H17N3O5 — CID 42969290

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H17N3O5/c1-15(22(29)27-18-8-4-6-16(12-18)14-26)33-25(32)17-7-5-9-19(13-17)28-23(30)20-10-2-3-11-21(20)24(28)31/h2-13,15H,1H3,(H,27,29)
InChIKeyCLSMVHVIXZTIEW-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.54
Rot. Bonds5

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 42969290) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID42969290
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H17N3O5/c1-15(22(29)27-18-8-4-6-16(12-18)14-26)33-25(32)17-7-5-9-19(13-17)28-23(30)20-10-2-3-11-21(20)24(28)31/h2-13,15H,1H3,(H,27,29)
InChIKeyCLSMVHVIXZTIEW-UHFFFAOYSA-N
XLogP3.54
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55305009
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599918
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533952
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 42969290) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate is CC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is CLSMVHVIXZTIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-15(22(29)27-18-8-4-6-16(12-18)14-26)33-25(32)17-7-5-9-19(13-17)28-23(30)20-10-2-3-11-21(20)24(28)31/h2-13,15H,1H3,(H,27,29).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 439.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 42969290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).