2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid

C31H24Br2O4 — CID 22462600

IUPAC2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
SMILESCCC(Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O
InChIInChI=1S/C31H24Br2O4/c1-2-26(31(34)35)37-30-24(32)17-22(18-25(30)33)20-12-14-21(15-13-20)29-23-10-6-7-11-27(23)36-28(29)16-19-8-4-3-5-9-19/h3-15,17-18,26H,2,16H2,1H3,(H,34,35)
InChIKeyNQGDVVNWCILAEH-UHFFFAOYSA-N
MW620.34 g/mol
LogP9.12
Rot. Bonds8

About 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid

2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid (PubChem CID 22462600) has the molecular formula C31H24Br2O4 and a molecular weight of 620.34 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
PubChem CID22462600
Molecular FormulaC31H24Br2O4
Molecular Weight620.34 g/mol
Exact Mass618.00
IUPAC Name2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
SMILESCCC(Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O
InChIInChI=1S/C31H24Br2O4/c1-2-26(31(34)35)37-30-24(32)17-22(18-25(30)33)20-12-14-21(15-13-20)29-23-10-6-7-11-27(23)36-28(29)16-19-8-4-3-5-9-19/h3-15,17-18,26H,2,16H2,1H3,(H,34,35)
InChIKeyNQGDVVNWCILAEH-UHFFFAOYSA-N
XLogP9.12
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.34
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid (CID 22462600) is 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid is CCC(Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O.
What is the InChIKey of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid?
The InChIKey is NQGDVVNWCILAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Br2O4/c1-2-26(31(34)35)37-30-24(32)17-22(18-25(30)33)20-12-14-21(15-13-20)29-23-10-6-7-11-27(23)36-28(29)16-19-8-4-3-5-9-19/h3-15,17-18,26H,2,16H2,1H3,(H,34,35).
What are the key properties of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid?
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid has a molecular weight of 620.34 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid is sourced from PubChem (CID 22462600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).