[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C23H17ClN2O6 — CID 46623355

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H17ClN2O6/c1-13(20(27)25-19-7-3-2-6-18(19)24)32-23(30)14-8-9-16-17(11-14)22(29)26(21(16)28)12-15-5-4-10-31-15/h2-11,13H,12H2,1H3,(H,25,27)
InChIKeyZVYGZFBJPGLLHJ-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.91
Rot. Bonds6

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46623355) has the molecular formula C23H17ClN2O6 and a molecular weight of 452.85 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID46623355
Molecular FormulaC23H17ClN2O6
Molecular Weight452.85 g/mol
Exact Mass452.08
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H17ClN2O6/c1-13(20(27)25-19-7-3-2-6-18(19)24)32-23(30)14-8-9-16-17(11-14)22(29)26(21(16)28)12-15-5-4-10-31-15/h2-11,13H,12H2,1H3,(H,25,27)
InChIKeyZVYGZFBJPGLLHJ-UHFFFAOYSA-N
XLogP3.91
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 24659813
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490847
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490856
1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511063
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
CID 2411746
N-(2,3-dichlorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 46797627
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491051
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511157
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 46623355) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZVYGZFBJPGLLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6/c1-13(20(27)25-19-7-3-2-6-18(19)24)32-23(30)14-8-9-16-17(11-14)22(29)26(21(16)28)12-15-5-4-10-31-15/h2-11,13H,12H2,1H3,(H,25,27).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 452.85 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46623355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).