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

C21H17Cl2NO4 — CID 5198646

IUPAC[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2NO4/c22-12-8-9-17(18(23)10-12)21(27)28-14-5-3-4-13(11-14)24-19(25)15-6-1-2-7-16(15)20(24)26/h3-5,8-11,15-16H,1-2,6-7H2
InChIKeyCXLYDTOYMNAKQT-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.89
Rot. Bonds3

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

[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate (PubChem CID 5198646) has the molecular formula C21H17Cl2NO4 and a molecular weight of 418.28 g/mol. Its IUPAC name is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
PubChem CID5198646
Molecular FormulaC21H17Cl2NO4
Molecular Weight418.28 g/mol
Exact Mass417.05
IUPAC Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2NO4/c22-12-8-9-17(18(23)10-12)21(27)28-14-5-3-4-13(11-14)24-19(25)15-6-1-2-7-16(15)20(24)26/h3-5,8-11,15-16H,1-2,6-7H2
InChIKeyCXLYDTOYMNAKQT-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

[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 2925591
[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 2300920
[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-[(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
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methoxybenzoate
CID 4641927
[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 98134755
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662
[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
CID 7165779
3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
[3-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 124715634

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate (CID 5198646) is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate is O=C(Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
The InChIKey is CXLYDTOYMNAKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO4/c22-12-8-9-17(18(23)10-12)21(27)28-14-5-3-4-13(11-14)24-19(25)15-6-1-2-7-16(15)20(24)26/h3-5,8-11,15-16H,1-2,6-7H2.
What are the key properties of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate?
[3-(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 [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 5198646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).