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

C18H20BrNO3 — CID 12881621

IUPAC2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C18H20BrNO3/c1-2-3-10-23-16-11-12(8-9-15(16)19)20-17(21)13-6-4-5-7-14(13)18(20)22/h8-9,11H,2-7,10H2,1H3
InChIKeyGGDOHVWUUGQELZ-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.37
Rot. Bonds5

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

2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 12881621) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID12881621
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C18H20BrNO3/c1-2-3-10-23-16-11-12(8-9-15(16)19)20-17(21)13-6-4-5-7-14(13)18(20)22/h8-9,11H,2-7,10H2,1H3
InChIKeyGGDOHVWUUGQELZ-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.37
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-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 12881621) is 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is CCCCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is GGDOHVWUUGQELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-2-3-10-23-16-11-12(8-9-15(16)19)20-17(21)13-6-4-5-7-14(13)18(20)22/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 378.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-butoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 12881621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).