[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C32H19Cl5N2O6 — CID 99656331

IUPAC[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C32H19Cl5N2O6/c33-18-11-12-20(19(14-18)29(41)17-9-5-2-6-10-17)38-22(40)15-45-32(44)21(13-16-7-3-1-4-8-16)39-30(42)23-24(31(39)43)26(35)28(37)27(36)25(23)34/h1-12,14,21H,13,15H2,(H,38,40)/t21-/m1/s1
InChIKeyLCRLGFHMHHUPCZ-OAQYLSRUSA-N
MW704.78 g/mol
LogP7.57
Rot. Bonds9

About [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 99656331) has the molecular formula C32H19Cl5N2O6 and a molecular weight of 704.78 g/mol. Its IUPAC name is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID99656331
Molecular FormulaC32H19Cl5N2O6
Molecular Weight704.78 g/mol
Exact Mass701.97
IUPAC Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C32H19Cl5N2O6/c33-18-11-12-20(19(14-18)29(41)17-9-5-2-6-10-17)38-22(40)15-45-32(44)21(13-16-7-3-1-4-8-16)39-30(42)23-24(31(39)43)26(35)28(37)27(36)25(23)34/h1-12,14,21H,13,15H2,(H,38,40)/t21-/m1/s1
InChIKeyLCRLGFHMHHUPCZ-OAQYLSRUSA-N
XLogP7.57
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 99656526
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 5205803
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99656320
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2568512
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 99656331) is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is LCRLGFHMHHUPCZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H19Cl5N2O6/c33-18-11-12-20(19(14-18)29(41)17-9-5-2-6-10-17)38-22(40)15-45-32(44)21(13-16-7-3-1-4-8-16)39-30(42)23-24(31(39)43)26(35)28(37)27(36)25(23)34/h1-12,14,21H,13,15H2,(H,38,40)/t21-/m1/s1.
What are the key properties of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 704.78 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 99656331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).