2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid

C32H26O3S — CID 70209700

IUPAC2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1ccccc1Oc1ccc(-c2ccccc2)c(-c2ccsc2)c1
InChIInChI=1S/C32H26O3S/c33-32(34)27(19-23-9-3-1-4-10-23)20-25-13-7-8-14-31(25)35-28-15-16-29(24-11-5-2-6-12-24)30(21-28)26-17-18-36-22-26/h1-18,21-22,27H,19-20H2,(H,33,34)
InChIKeyHWJVJRUNCQLGKX-UHFFFAOYSA-N
MW490.62 g/mol
LogP8.36
Rot. Bonds9

About 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid

2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid (PubChem CID 70209700) has the molecular formula C32H26O3S and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid
PubChem CID70209700
Molecular FormulaC32H26O3S
Molecular Weight490.62 g/mol
Exact Mass490.16
IUPAC Name2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1ccccc1Oc1ccc(-c2ccccc2)c(-c2ccsc2)c1
InChIInChI=1S/C32H26O3S/c33-32(34)27(19-23-9-3-1-4-10-23)20-25-13-7-8-14-31(25)35-28-15-16-29(24-11-5-2-6-12-24)30(21-28)26-17-18-36-22-26/h1-18,21-22,27H,19-20H2,(H,33,34)
InChIKeyHWJVJRUNCQLGKX-UHFFFAOYSA-N
XLogP8.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
CID 59214928
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
3-[4-(2-chlorophenoxy)phenyl]-2-phenylpropanoic acid
CID 22684959
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid
CID 174370342
2-[(2-methoxyphenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794367
2,4-dimethoxy-N-[(2-thiophen-3-ylphenyl)methyl]benzamide
CID 90597025
(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 142141558
3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20993287

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid (CID 70209700) is 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid is O=C(O)C(Cc1ccccc1)Cc1ccccc1Oc1ccc(-c2ccccc2)c(-c2ccsc2)c1.
What is the InChIKey of 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid?
The InChIKey is HWJVJRUNCQLGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O3S/c33-32(34)27(19-23-9-3-1-4-10-23)20-25-13-7-8-14-31(25)35-28-15-16-29(24-11-5-2-6-12-24)30(21-28)26-17-18-36-22-26/h1-18,21-22,27H,19-20H2,(H,33,34).
What are the key properties of 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid?
2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid has a molecular weight of 490.62 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(4-phenyl-3-thiophen-3-ylphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 70209700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).