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

C19H19BrFNO3 — CID 19425260

IUPAC2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCC2)c(Br)cc1F
InChIInChI=1S/C19H19BrFNO3/c20-14-9-15(21)16(10-17(14)25-11-5-1-2-6-11)22-18(23)12-7-3-4-8-13(12)19(22)24/h9-11H,1-8H2
InChIKeyTWIXRBQOUPOKAC-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.65
Rot. Bonds3

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

2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 19425260) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID19425260
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCC2)c(Br)cc1F
InChIInChI=1S/C19H19BrFNO3/c20-14-9-15(21)16(10-17(14)25-11-5-1-2-6-11)22-18(23)12-7-3-4-8-13(12)19(22)24/h9-11H,1-8H2
InChIKeyTWIXRBQOUPOKAC-UHFFFAOYSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.65
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-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 19425260) is 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCC2)c(Br)cc1F.
What is the InChIKey of 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is TWIXRBQOUPOKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c20-14-9-15(21)16(10-17(14)25-11-5-1-2-6-11)22-18(23)12-7-3-4-8-13(12)19(22)24/h9-11H,1-8H2.
What are the key properties of 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 408.27 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 19425260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).