2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid

C28H24Br2O5 — CID 22596130

IUPAC2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC(Cc2ccccc2)C(=O)O)c(Br)c1
InChIInChI=1S/C28H24Br2O5/c1-2-3-12-23-25(19-11-7-8-13-22(19)34-23)26(31)18-15-20(29)27(21(30)16-18)35-24(28(32)33)14-17-9-5-4-6-10-17/h4-11,13,15-16,24H,2-3,12,14H2,1H3,(H,32,33)
InChIKeyDMNHFJVIQYKELY-UHFFFAOYSA-N
MW600.30 g/mol
LogP7.61
Rot. Bonds10

About 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid

2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid (PubChem CID 22596130) has the molecular formula C28H24Br2O5 and a molecular weight of 600.30 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
PubChem CID22596130
Molecular FormulaC28H24Br2O5
Molecular Weight600.30 g/mol
Exact Mass598.00
IUPAC Name2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC(Cc2ccccc2)C(=O)O)c(Br)c1
InChIInChI=1S/C28H24Br2O5/c1-2-3-12-23-25(19-11-7-8-13-22(19)34-23)26(31)18-15-20(29)27(21(30)16-18)35-24(28(32)33)14-17-9-5-4-6-10-17/h4-11,13,15-16,24H,2-3,12,14H2,1H3,(H,32,33)
InChIKeyDMNHFJVIQYKELY-UHFFFAOYSA-N
XLogP7.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.30
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
CID 11645865
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
CID 161065087
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
4-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diphenylphenoxy]sulfonyl-2-hydroxybenzoic acid
CID 10122282
(3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone
CID 159458102

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid (CID 22596130) is 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid is CCCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC(Cc2ccccc2)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid?
The InChIKey is DMNHFJVIQYKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2O5/c1-2-3-12-23-25(19-11-7-8-13-22(19)34-23)26(31)18-15-20(29)27(21(30)16-18)35-24(28(32)33)14-17-9-5-4-6-10-17/h4-11,13,15-16,24H,2-3,12,14H2,1H3,(H,32,33).
What are the key properties of 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid?
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid has a molecular weight of 600.30 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22596130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).