[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H17ClN2O5 — CID 7359853

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C21H17ClN2O5/c1-3-10-24-19(26)16-9-4-13(11-17(16)20(24)27)21(28)29-12(2)18(25)23-15-7-5-14(22)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,23,25)/t12-/m1/s1
InChIKeyGEIHPWDSLABHSS-GFCCVEGCSA-N
MW412.83 g/mol
LogP3.31
Rot. Bonds6

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7359853) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7359853
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C21H17ClN2O5/c1-3-10-24-19(26)16-9-4-13(11-17(16)20(24)27)21(28)29-12(2)18(25)23-15-7-5-14(22)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,23,25)/t12-/m1/s1
InChIKeyGEIHPWDSLABHSS-GFCCVEGCSA-N
XLogP3.31
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 ≤ 53.31
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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Launch Full Analysis

Related Compounds

(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510707
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2625688
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4670584
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 11914495
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4051388
(1-morpholin-4-yl-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510691
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 24659813

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7359853) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is GEIHPWDSLABHSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-3-10-24-19(26)16-9-4-13(11-17(16)20(24)27)21(28)29-12(2)18(25)23-15-7-5-14(22)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,23,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7359853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).