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

C20H18BrNO3 — CID 2883099

IUPAC2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO3/c21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h5-12,17-18H,1-4H2
InChIKeyCVQCUGIJEZDUSL-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.92
Rot. Bonds3

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

2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2883099) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2883099
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO3/c21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h5-12,17-18H,1-4H2
InChIKeyCVQCUGIJEZDUSL-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.92
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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2883099) is 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CVQCUGIJEZDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h5-12,17-18H,1-4H2.
What are the key properties of 2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(4-bromophenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 400.27 g/mol, XLogP of 4.92, 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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2883099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).