(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid

C20H18O3S — CID 59214928

IUPAC(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)Oc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C20H18O3S/c21-20(22)19(11-6-15-4-2-1-3-5-15)23-18-9-7-16(8-10-18)17-12-13-24-14-17/h1-5,7-10,12-14,19H,6,11H2,(H,21,22)/t19-/m0/s1
InChIKeyXQCOOACHZUJICK-IBGZPJMESA-N
MW338.43 g/mol
LogP4.88
Rot. Bonds7

About (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid

(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid (PubChem CID 59214928) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
PubChem CID59214928
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)Oc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C20H18O3S/c21-20(22)19(11-6-15-4-2-1-3-5-15)23-18-9-7-16(8-10-18)17-12-13-24-14-17/h1-5,7-10,12-14,19H,6,11H2,(H,21,22)/t19-/m0/s1
InChIKeyXQCOOACHZUJICK-IBGZPJMESA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
CID 59215024
2-(4-phenylphenoxy)-N'-(3-phenylpropanoyl)butanehydrazide
CID 17073452
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
2-amino-3-(4-thiophen-3-ylphenyl)propanoic acid
CID 12968479
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
benzyl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672716
2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid
CID 11587497
(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100525101
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid?
The IUPAC name of (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid (CID 59214928) is (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid.
What is the SMILES notation for (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid?
The canonical SMILES for (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid is O=C(O)[C@H](CCc1ccccc1)Oc1ccc(-c2ccsc2)cc1.
What is the InChIKey of (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid?
The InChIKey is XQCOOACHZUJICK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18O3S/c21-20(22)19(11-6-15-4-2-1-3-5-15)23-18-9-7-16(8-10-18)17-12-13-24-14-17/h1-5,7-10,12-14,19H,6,11H2,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid?
(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid has a molecular weight of 338.43 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid is sourced from PubChem (CID 59214928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).