3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid

C16H17ClO3S — CID 83953051

IUPAC3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCC(C)Oc1ccc(CC(C(=O)O)c2cccs2)cc1Cl
InChIInChI=1S/C16H17ClO3S/c1-10(2)20-14-6-5-11(9-13(14)17)8-12(16(18)19)15-4-3-7-21-15/h3-7,9-10,12H,8H2,1-2H3,(H,18,19)
InChIKeyJHXDIQYEAQJJBL-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.60
Rot. Bonds6

About 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid

3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid (PubChem CID 83953051) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
PubChem CID83953051
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCC(C)Oc1ccc(CC(C(=O)O)c2cccs2)cc1Cl
InChIInChI=1S/C16H17ClO3S/c1-10(2)20-14-6-5-11(9-13(14)17)8-12(16(18)19)15-4-3-7-21-15/h3-7,9-10,12H,8H2,1-2H3,(H,18,19)
InChIKeyJHXDIQYEAQJJBL-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
(3-chloro-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82052946
3-[4-(4-chlorophenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20988831
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681743
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid (CID 83953051) is 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid is CC(C)Oc1ccc(CC(C(=O)O)c2cccs2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid?
The InChIKey is JHXDIQYEAQJJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-10(2)20-14-6-5-11(9-13(14)17)8-12(16(18)19)15-4-3-7-21-15/h3-7,9-10,12H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid?
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid has a molecular weight of 324.83 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 83953051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).