2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

C27H26O4S — CID 11293771

IUPAC2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSCCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H26O4S/c28-26(29)19-30-25-13-7-12-24-22(18-31-27(24)25)14-16-32-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29)
InChIKeyPRUOHOABSYWLOL-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.39
Rot. Bonds11

About 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 11293771) has the molecular formula C27H26O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID11293771
Molecular FormulaC27H26O4S
Molecular Weight446.57 g/mol
Exact Mass446.16
IUPAC Name2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSCCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H26O4S/c28-26(29)19-30-25-13-7-12-24-22(18-31-27(24)25)14-16-32-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29)
InChIKeyPRUOHOABSYWLOL-UHFFFAOYSA-N
XLogP6.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid (CID 11293771) is 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCSCCC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is PRUOHOABSYWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4S/c28-26(29)19-30-25-13-7-12-24-22(18-31-27(24)25)14-16-32-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29).
What are the key properties of 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 446.57 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,3-diphenylpropylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 11293771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).