[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C22H27NO5 — CID 92720078

IUPAC[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1cc(C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C)c(C)c1C
InChIInChI=1S/C22H27NO5/c1-12-9-18(15(4)14(3)13(12)2)19(24)11-28-20(25)10-23-21(26)16-7-5-6-8-17(16)22(23)27/h9,16-17H,5-8,10-11H2,1-4H3/t16-,17-/m0/s1
InChIKeyDQKAGSJVHMJXRV-IRXDYDNUSA-N
MW385.46 g/mol
LogP2.82
Rot. Bonds5

About [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 92720078) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID92720078
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1cc(C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C)c(C)c1C
InChIInChI=1S/C22H27NO5/c1-12-9-18(15(4)14(3)13(12)2)19(24)11-28-20(25)10-23-21(26)16-7-5-6-8-17(16)22(23)27/h9,16-17H,5-8,10-11H2,1-4H3/t16-,17-/m0/s1
InChIKeyDQKAGSJVHMJXRV-IRXDYDNUSA-N
XLogP2.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321637
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939857
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321772
(3,5-dimethylphenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51641082
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635249
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4652121
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939915
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906667
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2103596
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2103595

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 92720078) is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is Cc1cc(C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is DQKAGSJVHMJXRV-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27NO5/c1-12-9-18(15(4)14(3)13(12)2)19(24)11-28-20(25)10-23-21(26)16-7-5-6-8-17(16)22(23)27/h9,16-17H,5-8,10-11H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 385.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 92720078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).