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

C37H30O4S — CID 10555076

IUPAC2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid
SMILESCCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)cc1
InChIInChI=1S/C37H30O4S/c1-2-40-30-19-16-27(17-20-30)32-23-29(18-21-33(32)41-24-36(38)39)26-12-14-28(15-13-26)37-31-10-6-7-11-34(31)42-35(37)22-25-8-4-3-5-9-25/h3-21,23H,2,22,24H2,1H3,(H,38,39)
InChIKeyIECOACXLYKLKOY-UHFFFAOYSA-N
MW570.71 g/mol
LogP9.36
Rot. Bonds10

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

2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid (PubChem CID 10555076) has the molecular formula C37H30O4S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid
PubChem CID10555076
Molecular FormulaC37H30O4S
Molecular Weight570.71 g/mol
Exact Mass570.19
IUPAC Name2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid
SMILESCCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)cc1
InChIInChI=1S/C37H30O4S/c1-2-40-30-19-16-27(17-20-30)32-23-29(18-21-33(32)41-24-36(38)39)26-12-14-28(15-13-26)37-31-10-6-7-11-34(31)42-35(37)22-25-8-4-3-5-9-25/h3-21,23H,2,22,24H2,1H3,(H,38,39)
InChIKeyIECOACXLYKLKOY-UHFFFAOYSA-N
XLogP9.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid (CID 10555076) is 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid is CCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid?
The InChIKey is IECOACXLYKLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O4S/c1-2-40-30-19-16-27(17-20-30)32-23-29(18-21-33(32)41-24-36(38)39)26-12-14-28(15-13-26)37-31-10-6-7-11-34(31)42-35(37)22-25-8-4-3-5-9-25/h3-21,23H,2,22,24H2,1H3,(H,38,39).
What are the key properties of 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid?
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid has a molecular weight of 570.71 g/mol, XLogP of 9.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid is sourced from PubChem (CID 10555076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).