2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H17BrFNO3 — CID 13229091

IUPAC2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Br
InChIInChI=1S/C17H17BrFNO3/c1-9(2)23-15-8-14(13(19)7-12(15)18)20-16(21)10-5-3-4-6-11(10)17(20)22/h7-9H,3-6H2,1-2H3
InChIKeyZWGHFIJLYAFCHT-UHFFFAOYSA-N
MW382.23 g/mol
LogP4.12
Rot. Bonds3

About 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 13229091) has the molecular formula C17H17BrFNO3 and a molecular weight of 382.23 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID13229091
Molecular FormulaC17H17BrFNO3
Molecular Weight382.23 g/mol
Exact Mass381.04
IUPAC Name2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Br
InChIInChI=1S/C17H17BrFNO3/c1-9(2)23-15-8-14(13(19)7-12(15)18)20-16(21)10-5-3-4-6-11(10)17(20)22/h7-9H,3-6H2,1-2H3
InChIKeyZWGHFIJLYAFCHT-UHFFFAOYSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 54.12
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-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 13229091) is 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Br.
What is the InChIKey of 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is ZWGHFIJLYAFCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO3/c1-9(2)23-15-8-14(13(19)7-12(15)18)20-16(21)10-5-3-4-6-11(10)17(20)22/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 382.23 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13229091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).