[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C30H27ClN2O6 — CID 124717319

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1
InChIInChI=1S/C30H27ClN2O6/c1-38-26-13-11-21(31)16-25(26)32-27(34)17-39-30(37)20-8-5-9-22(14-20)33-28(35)23-12-10-19(15-24(23)29(33)36)18-6-3-2-4-7-18/h2-9,11,13-14,16,19,23-24H,10,12,15,17H2,1H3,(H,32,34)/t19-,23+,24+/m0/s1
InChIKeyWLVFSOQOMCQWLN-WUMKDDEVSA-N
MW547.01 g/mol
LogP5.22
Rot. Bonds7

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 124717319) has the molecular formula C30H27ClN2O6 and a molecular weight of 547.01 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID124717319
Molecular FormulaC30H27ClN2O6
Molecular Weight547.01 g/mol
Exact Mass546.16
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1
InChIInChI=1S/C30H27ClN2O6/c1-38-26-13-11-21(31)16-25(26)32-27(34)17-39-30(37)20-8-5-9-22(14-20)33-28(35)23-12-10-19(15-24(23)29(33)36)18-6-3-2-4-7-18/h2-9,11,13-14,16,19,23-24H,10,12,15,17H2,1H3,(H,32,34)/t19-,23+,24+/m0/s1
InChIKeyWLVFSOQOMCQWLN-WUMKDDEVSA-N
XLogP5.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339261
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339449
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 100808337
decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98324049
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 51447971
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281008
3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 92538871
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 124717319) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is WLVFSOQOMCQWLN-WUMKDDEVSA-N. The full InChI is InChI=1S/C30H27ClN2O6/c1-38-26-13-11-21(31)16-25(26)32-27(34)17-39-30(37)20-8-5-9-22(14-20)33-28(35)23-12-10-19(15-24(23)29(33)36)18-6-3-2-4-7-18/h2-9,11,13-14,16,19,23-24H,10,12,15,17H2,1H3,(H,32,34)/t19-,23+,24+/m0/s1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 547.01 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 124717319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).