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

C20H21BrFNO3 — CID 19425205

IUPAC2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCCC2)c(Br)cc1F
InChIInChI=1S/C20H21BrFNO3/c21-15-10-16(22)17(11-18(15)26-12-6-2-1-3-7-12)23-19(24)13-8-4-5-9-14(13)20(23)25/h10-12H,1-9H2
InChIKeyDMORFPSFMHLLMU-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.04
Rot. Bonds3

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

2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 19425205) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID19425205
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCCC2)c(Br)cc1F
InChIInChI=1S/C20H21BrFNO3/c21-15-10-16(22)17(11-18(15)26-12-6-2-1-3-7-12)23-19(24)13-8-4-5-9-14(13)20(23)25/h10-12H,1-9H2
InChIKeyDMORFPSFMHLLMU-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.04
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-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 19425205) is 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CCCCC2)c(Br)cc1F.
What is the InChIKey of 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is DMORFPSFMHLLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c21-15-10-16(22)17(11-18(15)26-12-6-2-1-3-7-12)23-19(24)13-8-4-5-9-14(13)20(23)25/h10-12H,1-9H2.
What are the key properties of 2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 422.29 g/mol, XLogP of 5.04, 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-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 19425205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).