2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid

C29H21BrO3S — CID 10839919

IUPAC2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C29H21BrO3S/c30-24-17-22(14-15-25(24)33-18-28(31)32)20-10-12-21(13-11-20)29-23-8-4-5-9-26(23)34-27(29)16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,31,32)
InChIKeyXFYYSLBHZPQYCH-UHFFFAOYSA-N
MW529.46 g/mol
LogP8.05
Rot. Bonds7

About 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid

2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid (PubChem CID 10839919) has the molecular formula C29H21BrO3S and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid
PubChem CID10839919
Molecular FormulaC29H21BrO3S
Molecular Weight529.46 g/mol
Exact Mass528.04
IUPAC Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C29H21BrO3S/c30-24-17-22(14-15-25(24)33-18-28(31)32)20-10-12-21(13-11-20)29-23-8-4-5-9-26(23)34-27(29)16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,31,32)
InChIKeyXFYYSLBHZPQYCH-UHFFFAOYSA-N
XLogP8.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 58.05
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-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid (CID 10839919) is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid is O=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br.
What is the InChIKey of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid?
The InChIKey is XFYYSLBHZPQYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrO3S/c30-24-17-22(14-15-25(24)33-18-28(31)32)20-10-12-21(13-11-20)29-23-8-4-5-9-26(23)34-27(29)16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,31,32).
What are the key properties of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid?
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid has a molecular weight of 529.46 g/mol, XLogP of 8.05, 7 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-benzothiophen-3-yl)phenyl]-2-bromophenoxy]acetic acid is sourced from PubChem (CID 10839919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).