[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C21H17ClN2O5 — CID 55420956

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C21H17ClN2O5/c1-3-10-23-18(25)12(2)29-21(28)13-8-9-14-15(11-13)20(27)24(19(14)26)17-7-5-4-6-16(17)22/h3-9,11-12H,1,10H2,2H3,(H,23,25)
InChIKeyQSKHOCVNFDBPFS-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.99
Rot. Bonds6

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55420956) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55420956
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C21H17ClN2O5/c1-3-10-23-18(25)12(2)29-21(28)13-8-9-14-15(11-13)20(27)24(19(14)26)17-7-5-4-6-16(17)22/h3-9,11-12H,1,10H2,2H3,(H,23,25)
InChIKeyQSKHOCVNFDBPFS-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507224
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42051645
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9305131
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46814437
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593378
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 55420956) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is C=CCNC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QSKHOCVNFDBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-3-10-23-18(25)12(2)29-21(28)13-8-9-14-15(11-13)20(27)24(19(14)26)17-7-5-4-6-16(17)22/h3-9,11-12H,1,10H2,2H3,(H,23,25).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55420956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).