[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate

C22H21NO4 — CID 2301395

IUPAC[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H21NO4/c1-14-10-12-15(13-11-14)22(26)27-19-9-5-4-8-18(19)23-20(24)16-6-2-3-7-17(16)21(23)25/h4-5,8-13,16-17H,2-3,6-7H2,1H3/t16-,17-/m0/s1
InChIKeyPJRVZGLBBIAGGE-IRXDYDNUSA-N
MW363.41 g/mol
LogP3.89
Rot. Bonds3

About [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate

[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate (PubChem CID 2301395) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
PubChem CID2301395
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H21NO4/c1-14-10-12-15(13-11-14)22(26)27-19-9-5-4-8-18(19)23-20(24)16-6-2-3-7-17(16)21(23)25/h4-5,8-13,16-17H,2-3,6-7H2,1H3/t16-,17-/m0/s1
InChIKeyPJRVZGLBBIAGGE-IRXDYDNUSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7000603
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
CID 7124701
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
CID 7297993
[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
CID 2173228
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884
[2-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 7242094
quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 3344064
[2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124763103
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279942
[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methoxybenzoate
CID 27788494
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502

Frequently Asked Questions

What is the IUPAC name of [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate (CID 2301395) is [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
The InChIKey is PJRVZGLBBIAGGE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-10-12-15(13-11-14)22(26)27-19-9-5-4-8-18(19)23-20(24)16-6-2-3-7-17(16)21(23)25/h4-5,8-13,16-17H,2-3,6-7H2,1H3/t16-,17-/m0/s1.
What are the key properties of [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate?
[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate has a molecular weight of 363.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 2301395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).