3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid

C17H19ClO2S — CID 83954308

IUPAC3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H19ClO2S/c1-17(2,3)12-6-4-11(5-7-12)10-13(16(19)20)14-8-9-15(18)21-14/h4-9,13H,10H2,1-3H3,(H,19,20)
InChIKeyGACWPWQAYMQARN-UHFFFAOYSA-N
MW322.86 g/mol
LogP5.11
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid

3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid (PubChem CID 83954308) has the molecular formula C17H19ClO2S and a molecular weight of 322.86 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid
PubChem CID83954308
Molecular FormulaC17H19ClO2S
Molecular Weight322.86 g/mol
Exact Mass322.08
IUPAC Name3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H19ClO2S/c1-17(2,3)12-6-4-11(5-7-12)10-13(16(19)20)14-8-9-15(18)21-14/h4-9,13H,10H2,1-3H3,(H,19,20)
InChIKeyGACWPWQAYMQARN-UHFFFAOYSA-N
XLogP5.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid
CID 83951103
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
2-(5-chlorothiophen-2-yl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955898
3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid
CID 112721022
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
3-(4-tert-butylphenyl)-2-chloropropanoyl chloride
CID 82054690
3-(4-tert-butylphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 82095196
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylphenyl)ethanol
CID 65150022
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid (CID 83954308) is 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid is CC(C)(C)c1ccc(CC(C(=O)O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid?
The InChIKey is GACWPWQAYMQARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S/c1-17(2,3)12-6-4-11(5-7-12)10-13(16(19)20)14-8-9-15(18)21-14/h4-9,13H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid?
3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid has a molecular weight of 322.86 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid is sourced from PubChem (CID 83954308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).