2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid

C29H22O4S2 — CID 67267473

IUPAC2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid
SMILESCc1cc(OCc2cc(C#Cc3cccs3)cc(C#Cc3cccs3)c2)ccc1OC(C)C(=O)O
InChIInChI=1S/C29H22O4S2/c1-20-15-25(9-12-28(20)33-21(2)29(30)31)32-19-24-17-22(7-10-26-5-3-13-34-26)16-23(18-24)8-11-27-6-4-14-35-27/h3-6,9,12-18,21H,19H2,1-2H3,(H,30,31)
InChIKeyCGUDBZHCYBNYFN-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.35
Rot. Bonds6

About 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid

2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid (PubChem CID 67267473) has the molecular formula C29H22O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid
PubChem CID67267473
Molecular FormulaC29H22O4S2
Molecular Weight498.63 g/mol
Exact Mass498.10
IUPAC Name2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid
SMILESCc1cc(OCc2cc(C#Cc3cccs3)cc(C#Cc3cccs3)c2)ccc1OC(C)C(=O)O
InChIInChI=1S/C29H22O4S2/c1-20-15-25(9-12-28(20)33-21(2)29(30)31)32-19-24-17-22(7-10-26-5-3-13-34-26)16-23(18-24)8-11-27-6-4-14-35-27/h3-6,9,12-18,21H,19H2,1-2H3,(H,30,31)
InChIKeyCGUDBZHCYBNYFN-UHFFFAOYSA-N
XLogP6.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid (CID 67267473) is 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid is Cc1cc(OCc2cc(C#Cc3cccs3)cc(C#Cc3cccs3)c2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid?
The InChIKey is CGUDBZHCYBNYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O4S2/c1-20-15-25(9-12-28(20)33-21(2)29(30)31)32-19-24-17-22(7-10-26-5-3-13-34-26)16-23(18-24)8-11-27-6-4-14-35-27/h3-6,9,12-18,21H,19H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid?
2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid has a molecular weight of 498.63 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(2-thiophen-2-ylethynyl)phenyl]methoxy]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 67267473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).