(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C22H20BrNO4 — CID 2925339

IUPAC(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3ccccc3C(=O)Oc3ccc(Br)cc3)C(=O)C2C1
InChIInChI=1S/C22H20BrNO4/c1-13-6-11-16-18(12-13)21(26)24(20(16)25)19-5-3-2-4-17(19)22(27)28-15-9-7-14(23)8-10-15/h2-5,7-10,13,16,18H,6,11-12H2,1H3
InChIKeySJJRVYSWKPDCEN-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.59
Rot. Bonds3

About (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 2925339) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID2925339
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Name(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3ccccc3C(=O)Oc3ccc(Br)cc3)C(=O)C2C1
InChIInChI=1S/C22H20BrNO4/c1-13-6-11-16-18(12-13)21(26)24(20(16)25)19-5-3-2-4-17(19)22(27)28-15-9-7-14(23)8-10-15/h2-5,7-10,13,16,18H,6,11-12H2,1H3
InChIKeySJJRVYSWKPDCEN-UHFFFAOYSA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.59
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 (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 2925339) is (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CC1CCC2C(=O)N(c3ccccc3C(=O)Oc3ccc(Br)cc3)C(=O)C2C1.
What is the InChIKey of (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is SJJRVYSWKPDCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-13-6-11-16-18(12-13)21(26)24(20(16)25)19-5-3-2-4-17(19)22(27)28-15-9-7-14(23)8-10-15/h2-5,7-10,13,16,18H,6,11-12H2,1H3.
What are the key properties of (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 442.31 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2925339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).