4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C24H24O5S — CID 11796594

IUPAC4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCC(=O)c1ccc(OCc2ccsc2)cc1OC(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C24H24O5S/c1-16-5-3-4-6-20(16)22(9-10-24(26)27)29-23-13-19(7-8-21(23)17(2)25)28-14-18-11-12-30-15-18/h3-8,11-13,15,22H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyULMFTQRBVDYESB-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.82
Rot. Bonds10

About 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 11796594) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID11796594
Molecular FormulaC24H24O5S
Molecular Weight424.52 g/mol
Exact Mass424.13
IUPAC Name4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCC(=O)c1ccc(OCc2ccsc2)cc1OC(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C24H24O5S/c1-16-5-3-4-6-20(16)22(9-10-24(26)27)29-23-13-19(7-8-21(23)17(2)25)28-14-18-11-12-30-15-18/h3-8,11-13,15,22H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyULMFTQRBVDYESB-UHFFFAOYSA-N
XLogP5.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 11796594) is 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is CC(=O)c1ccc(OCc2ccsc2)cc1OC(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is ULMFTQRBVDYESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c1-16-5-3-4-6-20(16)22(9-10-24(26)27)29-23-13-19(7-8-21(23)17(2)25)28-14-18-11-12-30-15-18/h3-8,11-13,15,22H,9-10,14H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 424.52 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 11796594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).