[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

C30H27ClN2O5 — CID 98339449

IUPAC[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
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1Cl
InChIInChI=1S/C30H27ClN2O5/c1-18-10-12-22(16-26(18)31)32-27(34)17-38-30(37)21-8-5-9-23(14-21)33-28(35)24-13-11-20(15-25(24)29(33)36)19-6-3-2-4-7-19/h2-10,12,14,16,20,24-25H,11,13,15,17H2,1H3,(H,32,34)/t20-,24-,25-/m1/s1
InChIKeySATBFUHEXPNMBB-NIJXNBFTSA-N
MW531.01 g/mol
LogP5.52
Rot. Bonds6

About [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

[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 (PubChem CID 98339449) has the molecular formula C30H27ClN2O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98339449
Molecular FormulaC30H27ClN2O5
Molecular Weight531.01 g/mol
Exact Mass530.16
IUPAC Name[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
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1Cl
InChIInChI=1S/C30H27ClN2O5/c1-18-10-12-22(16-26(18)31)32-27(34)17-38-30(37)21-8-5-9-23(14-21)33-28(35)24-13-11-20(15-25(24)29(33)36)19-6-3-2-4-7-19/h2-10,12,14,16,20,24-25H,11,13,15,17H2,1H3,(H,32,34)/t20-,24-,25-/m1/s1
InChIKeySATBFUHEXPNMBB-NIJXNBFTSA-N
XLogP5.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124716394
[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-(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
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204692
[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-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98214399
[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-benzoyloxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281021
(2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124580220
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1Cl.
What is the InChIKey of [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?
The InChIKey is SATBFUHEXPNMBB-NIJXNBFTSA-N. The full InChI is InChI=1S/C30H27ClN2O5/c1-18-10-12-22(16-26(18)31)32-27(34)17-38-30(37)21-8-5-9-23(14-21)33-28(35)24-13-11-20(15-25(24)29(33)36)19-6-3-2-4-7-19/h2-10,12,14,16,20,24-25H,11,13,15,17H2,1H3,(H,32,34)/t20-,24-,25-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 531.01 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98339449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).