[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate

C22H20ClNO4 — CID 7297993

IUPAC[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
SMILESC[C@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H20ClNO4/c1-13-6-11-16-17(12-13)21(26)24(20(16)25)18-4-2-3-5-19(18)28-22(27)14-7-9-15(23)10-8-14/h2-5,7-10,13,16-17H,6,11-12H2,1H3/t13-,16+,17+/m0/s1
InChIKeyKXUAFUGBPADKAL-IAOVAPTHSA-N
MW397.86 g/mol
LogP4.48
Rot. Bonds3

About [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate

[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate (PubChem CID 7297993) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
PubChem CID7297993
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
SMILESC[C@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H20ClNO4/c1-13-6-11-16-17(12-13)21(26)24(20(16)25)18-4-2-3-5-19(18)28-22(27)14-7-9-15(23)10-8-14/h2-5,7-10,13,16-17H,6,11-12H2,1H3/t13-,16+,17+/m0/s1
InChIKeyKXUAFUGBPADKAL-IAOVAPTHSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate (CID 7297993) is [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate is C[C@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate?
The InChIKey is KXUAFUGBPADKAL-IAOVAPTHSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-13-6-11-16-17(12-13)21(26)24(20(16)25)18-4-2-3-5-19(18)28-22(27)14-7-9-15(23)10-8-14/h2-5,7-10,13,16-17H,6,11-12H2,1H3/t13-,16+,17+/m0/s1.
What are the key properties of [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate?
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate has a molecular weight of 397.86 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 7297993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).