2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C21H26BrNO3 — CID 12881921

IUPAC2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C21H26BrNO3/c1-2-3-4-5-8-13-26-19-14-15(11-12-18(19)22)23-20(24)16-9-6-7-10-17(16)21(23)25/h11-12,14H,2-10,13H2,1H3
InChIKeyAYASUMLQUDGXJM-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.54
Rot. Bonds8

About 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 12881921) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID12881921
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C21H26BrNO3/c1-2-3-4-5-8-13-26-19-14-15(11-12-18(19)22)23-20(24)16-9-6-7-10-17(16)21(23)25/h11-12,14H,2-10,13H2,1H3
InChIKeyAYASUMLQUDGXJM-UHFFFAOYSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 12881921) is 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is CCCCCCCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is AYASUMLQUDGXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-2-3-4-5-8-13-26-19-14-15(11-12-18(19)22)23-20(24)16-9-6-7-10-17(16)21(23)25/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 420.35 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-heptoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 12881921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).