4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid

C14H12Br2O4S — CID 80724776

IUPAC4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cc(Br)c(OCc2cc(C(=O)O)sc2C)cc1Br
InChIInChI=1S/C14H12Br2O4S/c1-7-8(3-13(21-7)14(17)18)6-20-12-5-9(15)11(19-2)4-10(12)16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyLLGFBVSDOWJJTA-UHFFFAOYSA-N
MW436.12 g/mol
LogP4.87
Rot. Bonds5

About 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80724776) has the molecular formula C14H12Br2O4S and a molecular weight of 436.12 g/mol. Its IUPAC name is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80724776
Molecular FormulaC14H12Br2O4S
Molecular Weight436.12 g/mol
Exact Mass433.88
IUPAC Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cc(Br)c(OCc2cc(C(=O)O)sc2C)cc1Br
InChIInChI=1S/C14H12Br2O4S/c1-7-8(3-13(21-7)14(17)18)6-20-12-5-9(15)11(19-2)4-10(12)16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyLLGFBVSDOWJJTA-UHFFFAOYSA-N
XLogP4.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.12
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 79407875
5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 80725149
5-methyl-4-(pyridin-3-yloxymethyl)thiophene-2-carboxylic acid
CID 80730982
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
4-(2,2-difluoroethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 82005014
5-methyl-4-[(1-propylpyrazol-4-yl)oxymethyl]thiophene-2-carboxylic acid
CID 116799971
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
4-(3-ethyl-4-methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 94285195
4-[(1-ethylpyrazol-4-yl)oxymethyl]-5-methylthiophene-2-carboxylic acid
CID 116800042
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid (CID 80724776) is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid is COc1cc(Br)c(OCc2cc(C(=O)O)sc2C)cc1Br.
What is the InChIKey of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is LLGFBVSDOWJJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O4S/c1-7-8(3-13(21-7)14(17)18)6-20-12-5-9(15)11(19-2)4-10(12)16/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 436.12 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).