2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C20H21BrFNO3 — CID 19425265

IUPAC2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1CCC(Oc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Br)C1
InChIInChI=1S/C20H21BrFNO3/c1-11-6-7-12(8-11)26-18-10-17(16(22)9-15(18)21)23-19(24)13-4-2-3-5-14(13)20(23)25/h9-12H,2-8H2,1H3
InChIKeyVORNQKUUPKHOPB-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.90
Rot. Bonds3

About 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 19425265) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID19425265
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1CCC(Oc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Br)C1
InChIInChI=1S/C20H21BrFNO3/c1-11-6-7-12(8-11)26-18-10-17(16(22)9-15(18)21)23-19(24)13-4-2-3-5-14(13)20(23)25/h9-12H,2-8H2,1H3
InChIKeyVORNQKUUPKHOPB-UHFFFAOYSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.90
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-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 19425265) is 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is CC1CCC(Oc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Br)C1.
What is the InChIKey of 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is VORNQKUUPKHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-11-6-7-12(8-11)26-18-10-17(16(22)9-15(18)21)23-19(24)13-4-2-3-5-14(13)20(23)25/h9-12H,2-8H2,1H3.
What are the key properties of 2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 422.29 g/mol, XLogP of 4.90, 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-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 19425265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).