2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one

C21H23BrO4 — CID 161321565

IUPAC2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
SMILESCCCCCCC1OC(=O)c2ccccc21.O=C(O)c1ccccc1Br
InChIInChI=1S/C14H18O2.C7H5BrO2/c1-2-3-4-5-10-13-11-8-6-7-9-12(11)14(15)16-13;8-6-4-2-1-3-5(6)7(9)10/h6-9,13H,2-5,10H2,1H3;1-4H,(H,9,10)
InChIKeyVKFDCYZMDMOKNL-UHFFFAOYSA-N
MW419.32 g/mol
LogP6.02
Rot. Bonds6

About 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one

2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one (PubChem CID 161321565) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
PubChem CID161321565
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
SMILESCCCCCCC1OC(=O)c2ccccc21.O=C(O)c1ccccc1Br
InChIInChI=1S/C14H18O2.C7H5BrO2/c1-2-3-4-5-10-13-11-8-6-7-9-12(11)14(15)16-13;8-6-4-2-1-3-5(6)7(9)10/h6-9,13H,2-5,10H2,1H3;1-4H,(H,9,10)
InChIKeyVKFDCYZMDMOKNL-UHFFFAOYSA-N
XLogP6.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
CID 7000033
4-methylidene-3-octylisochromen-1-one
CID 10826080
decane;phthalic acid
CID 158763790
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
docosane;2-hydroxybenzoic acid
CID 161423500
(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175560182
3-butyl-3H-2-benzofuran-1-imine
CID 102261398

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one?
The IUPAC name of 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one (CID 161321565) is 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one?
The canonical SMILES for 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one is CCCCCCC1OC(=O)c2ccccc21.O=C(O)c1ccccc1Br.
What is the InChIKey of 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one?
The InChIKey is VKFDCYZMDMOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C7H5BrO2/c1-2-3-4-5-10-13-11-8-6-7-9-12(11)14(15)16-13;8-6-4-2-1-3-5(6)7(9)10/h6-9,13H,2-5,10H2,1H3;1-4H,(H,9,10).
What are the key properties of 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one?
2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one has a molecular weight of 419.32 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 161321565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).