5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid

C18H21BrO3S — CID 59355984

IUPAC5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid
SMILESCc1cc(OC(CC(C)C)c2ccc(C(=O)O)s2)cc(C)c1Br
InChIInChI=1S/C18H21BrO3S/c1-10(2)7-14(15-5-6-16(23-15)18(20)21)22-13-8-11(3)17(19)12(4)9-13/h5-6,8-10,14H,7H2,1-4H3,(H,20,21)
InChIKeyXBGHLYFPQBIUHS-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.99
Rot. Bonds6

About 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid

5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid (PubChem CID 59355984) has the molecular formula C18H21BrO3S and a molecular weight of 397.33 g/mol. Its IUPAC name is 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid
PubChem CID59355984
Molecular FormulaC18H21BrO3S
Molecular Weight397.33 g/mol
Exact Mass396.04
IUPAC Name5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid
SMILESCc1cc(OC(CC(C)C)c2ccc(C(=O)O)s2)cc(C)c1Br
InChIInChI=1S/C18H21BrO3S/c1-10(2)7-14(15-5-6-16(23-15)18(20)21)22-13-8-11(3)17(19)12(4)9-13/h5-6,8-10,14H,7H2,1-4H3,(H,20,21)
InChIKeyXBGHLYFPQBIUHS-UHFFFAOYSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid (CID 59355984) is 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid is Cc1cc(OC(CC(C)C)c2ccc(C(=O)O)s2)cc(C)c1Br.
What is the InChIKey of 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid?
The InChIKey is XBGHLYFPQBIUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3S/c1-10(2)7-14(15-5-6-16(23-15)18(20)21)22-13-8-11(3)17(19)12(4)9-13/h5-6,8-10,14H,7H2,1-4H3,(H,20,21).
What are the key properties of 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid?
5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid has a molecular weight of 397.33 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59355984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).