[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate

C27H27NO8 — CID 19645857

IUPAC[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)C4CCC(C)CC4C3=O)cc2)c1
InChIInChI=1S/C27H27NO8/c1-16-6-11-21-22(12-16)26(32)28(25(21)31)14-24(30)35-15-23(29)17-7-9-19(10-8-17)36-27(33)18-4-3-5-20(13-18)34-2/h3-5,7-10,13,16,21-22H,6,11-12,14-15H2,1-2H3
InChIKeyLSRDJSCKYZTQNA-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.06
Rot. Bonds8

About [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate (PubChem CID 19645857) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
PubChem CID19645857
Molecular FormulaC27H27NO8
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Name[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)C4CCC(C)CC4C3=O)cc2)c1
InChIInChI=1S/C27H27NO8/c1-16-6-11-21-22(12-16)26(32)28(25(21)31)14-24(30)35-15-23(29)17-7-9-19(10-8-17)36-27(33)18-4-3-5-20(13-18)34-2/h3-5,7-10,13,16,21-22H,6,11-12,14-15H2,1-2H3
InChIKeyLSRDJSCKYZTQNA-UHFFFAOYSA-N
XLogP3.06
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate with MolForge

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Related Compounds

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646018
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645855
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645819
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
CID 5015349
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6566944
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 23306482
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 660888
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 19645583
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645997
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906667

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate (CID 19645857) is [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)C4CCC(C)CC4C3=O)cc2)c1.
What is the InChIKey of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?
The InChIKey is LSRDJSCKYZTQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO8/c1-16-6-11-21-22(12-16)26(32)28(25(21)31)14-24(30)35-15-23(29)17-7-9-19(10-8-17)36-27(33)18-4-3-5-20(13-18)34-2/h3-5,7-10,13,16,21-22H,6,11-12,14-15H2,1-2H3.
What are the key properties of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate?
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate has a molecular weight of 493.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19645857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).