5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid

C25H28O3S — CID 67485043

IUPAC5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28O3S/c1-16-14-20(28-13-12-21-10-11-22(29-21)24(26)27)15-17(2)23(16)18-6-8-19(9-7-18)25(3,4)5/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)
InChIKeyOUYONUDJOJYKEH-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.65
Rot. Bonds6

About 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid

5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid (PubChem CID 67485043) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid
PubChem CID67485043
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28O3S/c1-16-14-20(28-13-12-21-10-11-22(29-21)24(26)27)15-17(2)23(16)18-6-8-19(9-7-18)25(3,4)5/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)
InChIKeyOUYONUDJOJYKEH-UHFFFAOYSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid (CID 67485043) is 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid is Cc1cc(OCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid?
The InChIKey is OUYONUDJOJYKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-16-14-20(28-13-12-21-10-11-22(29-21)24(26)27)15-17(2)23(16)18-6-8-19(9-7-18)25(3,4)5/h6-11,14-15H,12-13H2,1-5H3,(H,26,27).
What are the key properties of 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid?
5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid has a molecular weight of 408.56 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).