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

C21H17Cl2NO4 — CID 2925591

IUPAC[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2NO4/c22-12-5-10-17(18(23)11-12)21(27)28-14-8-6-13(7-9-14)24-19(25)15-3-1-2-4-16(15)20(24)26/h5-11,15-16H,1-4H2
InChIKeyKRMZSZSUXYGZKO-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.89
Rot. Bonds3

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

[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate (PubChem CID 2925591) has the molecular formula C21H17Cl2NO4 and a molecular weight of 418.28 g/mol. Its IUPAC name is [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
PubChem CID2925591
Molecular FormulaC21H17Cl2NO4
Molecular Weight418.28 g/mol
Exact Mass417.05
IUPAC Name[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2NO4/c22-12-5-10-17(18(23)11-12)21(27)28-14-8-6-13(7-9-14)24-19(25)15-3-1-2-4-16(15)20(24)26/h5-11,15-16H,1-4H2
InChIKeyKRMZSZSUXYGZKO-UHFFFAOYSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.89
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

[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 5198646
[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methoxybenzoate
CID 27788494
[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 11882192
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 4256331
[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
CID 7279861
[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 2300920
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
[3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2,4-dichlorobenzoate
CID 124712515
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
CID 124714507
[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 2582898
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methylbenzoate
CID 2924494

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate (CID 2925591) is [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
The InChIKey is KRMZSZSUXYGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO4/c22-12-5-10-17(18(23)11-12)21(27)28-14-8-6-13(7-9-14)24-19(25)15-3-1-2-4-16(15)20(24)26/h5-11,15-16H,1-4H2.
What are the key properties of [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate has a molecular weight of 418.28 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 2925591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).