3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid

C23H24O3S — CID 20993287

IUPAC3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)c1ccccc1Oc1ccc(CC(C(=O)O)c2cccs2)cc1
InChIInChI=1S/C23H24O3S/c1-23(2,3)19-7-4-5-8-20(19)26-17-12-10-16(11-13-17)15-18(22(24)25)21-9-6-14-27-21/h4-14,18H,15H2,1-3H3,(H,24,25)
InChIKeySZNWNOZOLOUXQV-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.25
Rot. Bonds6

About 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid

3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 20993287) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID20993287
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)c1ccccc1Oc1ccc(CC(C(=O)O)c2cccs2)cc1
InChIInChI=1S/C23H24O3S/c1-23(2,3)19-7-4-5-8-20(19)26-17-12-10-16(11-13-17)15-18(22(24)25)21-9-6-14-27-21/h4-14,18H,15H2,1-3H3,(H,24,25)
InChIKeySZNWNOZOLOUXQV-UHFFFAOYSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-chlorophenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20988831
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442
3-(4-tert-butylphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 82095196
2-(2-methoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953446
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
1-(4-methoxyphenyl)-2-thiophen-2-ylpentan-3-one
CID 142647578
3-[4-(2-chlorophenoxy)phenyl]-2-phenylpropanoic acid
CID 22684959
3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83952104

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid (CID 20993287) is 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid is CC(C)(C)c1ccccc1Oc1ccc(CC(C(=O)O)c2cccs2)cc1.
What is the InChIKey of 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is SZNWNOZOLOUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-23(2,3)19-7-4-5-8-20(19)26-17-12-10-16(11-13-17)15-18(22(24)25)21-9-6-14-27-21/h4-14,18H,15H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 380.51 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 20993287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).