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

C29H20Br2O3S — CID 10841392

IUPAC2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C29H20Br2O3S/c30-23-15-21(16-24(31)29(23)34-17-27(32)33)19-10-12-20(13-11-19)28-22-8-4-5-9-25(22)35-26(28)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2,(H,32,33)
InChIKeyRMLAQPUOYYMEEQ-UHFFFAOYSA-N
MW608.35 g/mol
LogP8.81
Rot. Bonds7

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

2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid (PubChem CID 10841392) has the molecular formula C29H20Br2O3S and a molecular weight of 608.35 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid
PubChem CID10841392
Molecular FormulaC29H20Br2O3S
Molecular Weight608.35 g/mol
Exact Mass605.95
IUPAC Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C29H20Br2O3S/c30-23-15-21(16-24(31)29(23)34-17-27(32)33)19-10-12-20(13-11-19)28-22-8-4-5-9-25(22)35-26(28)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2,(H,32,33)
InChIKeyRMLAQPUOYYMEEQ-UHFFFAOYSA-N
XLogP8.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.35
LogP ≤ 58.81
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]-2,6-dibromophenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid (CID 10841392) is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid is O=C(O)COc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br.
What is the InChIKey of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid?
The InChIKey is RMLAQPUOYYMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2O3S/c30-23-15-21(16-24(31)29(23)34-17-27(32)33)19-10-12-20(13-11-19)28-22-8-4-5-9-25(22)35-26(28)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2,(H,32,33).
What are the key properties of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid?
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]acetic acid has a molecular weight of 608.35 g/mol, XLogP of 8.81, 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]-2,6-dibromophenoxy]acetic acid is sourced from PubChem (CID 10841392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).