2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H20BrNO3 — CID 2925568

IUPAC2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H20BrNO3/c1-13-2-11-18-19(12-13)21(25)23(20(18)24)15-5-9-17(10-6-15)26-16-7-3-14(22)4-8-16/h3-10,13,18-19H,2,11-12H2,1H3
InChIKeyGHQBARKLLMRQPO-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.17
Rot. Bonds3

About 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2925568) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2925568
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H20BrNO3/c1-13-2-11-18-19(12-13)21(25)23(20(18)24)15-5-9-17(10-6-15)26-16-7-3-14(22)4-8-16/h3-10,13,18-19H,2,11-12H2,1H3
InChIKeyGHQBARKLLMRQPO-UHFFFAOYSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2925568) is 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)C2C1.
What is the InChIKey of 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GHQBARKLLMRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-13-2-11-18-19(12-13)21(25)23(20(18)24)15-5-9-17(10-6-15)26-16-7-3-14(22)4-8-16/h3-10,13,18-19H,2,11-12H2,1H3.
What are the key properties of 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 414.30 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2925568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).