2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H12BrClFNO3 — CID 139797826

IUPAC2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1c(F)cc(Cl)c2cc(CBr)oc12
InChIInChI=1S/C17H12BrClFNO3/c18-7-8-5-11-12(19)6-13(20)14(15(11)24-8)21-16(22)9-3-1-2-4-10(9)17(21)23/h5-6H,1-4,7H2
InChIKeyBAEQABVDBYRKKQ-UHFFFAOYSA-N
MW412.64 g/mol
LogP4.86
Rot. Bonds2

About 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 139797826) has the molecular formula C17H12BrClFNO3 and a molecular weight of 412.64 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID139797826
Molecular FormulaC17H12BrClFNO3
Molecular Weight412.64 g/mol
Exact Mass410.97
IUPAC Name2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1c(F)cc(Cl)c2cc(CBr)oc12
InChIInChI=1S/C17H12BrClFNO3/c18-7-8-5-11-12(19)6-13(20)14(15(11)24-8)21-16(22)9-3-1-2-4-10(9)17(21)23/h5-6H,1-4,7H2
InChIKeyBAEQABVDBYRKKQ-UHFFFAOYSA-N
XLogP4.86
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 139797826) is 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1c(F)cc(Cl)c2cc(CBr)oc12.
What is the InChIKey of 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is BAEQABVDBYRKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFNO3/c18-7-8-5-11-12(19)6-13(20)14(15(11)24-8)21-16(22)9-3-1-2-4-10(9)17(21)23/h5-6H,1-4,7H2.
What are the key properties of 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 412.64 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-chloro-6-fluoro-1-benzofuran-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 139797826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).