4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid

C14H13BrO3S — CID 63530518

IUPAC4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H13BrO3S/c1-8-3-10(14(16)17)4-9(2)13(8)18-6-12-5-11(15)7-19-12/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyQQHHJJSSWGOPIJ-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.40
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid

4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid (PubChem CID 63530518) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
PubChem CID63530518
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H13BrO3S/c1-8-3-10(14(16)17)4-9(2)13(8)18-6-12-5-11(15)7-19-12/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyQQHHJJSSWGOPIJ-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
CID 63529529
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
CID 63535500
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932
4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3,5-dimethylbenzoic acid
CID 61484277
4-bromo-2-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophene
CID 107723788
3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 61487704
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 65478013
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid (CID 63530518) is 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid?
The InChIKey is QQHHJJSSWGOPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-8-3-10(14(16)17)4-9(2)13(8)18-6-12-5-11(15)7-19-12/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid?
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid has a molecular weight of 341.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63530518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).