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

C13H11BrO3S — CID 107671239

IUPAC4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
SMILESCc1cc(OCc2csc(Br)c2)ccc1C(=O)O
InChIInChI=1S/C13H11BrO3S/c1-8-4-10(2-3-11(8)13(15)16)17-6-9-5-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyGDOWJAUZZQEWLU-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.10
Rot. Bonds4

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

4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid (PubChem CID 107671239) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
PubChem CID107671239
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
SMILESCc1cc(OCc2csc(Br)c2)ccc1C(=O)O
InChIInChI=1S/C13H11BrO3S/c1-8-4-10(2-3-11(8)13(15)16)17-6-9-5-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyGDOWJAUZZQEWLU-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 107671314
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245
2-methyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 107671236
4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline
CID 61026935
(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid
CID 104876000
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
CID 114189750
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid (CID 107671239) is 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid is Cc1cc(OCc2csc(Br)c2)ccc1C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid?
The InChIKey is GDOWJAUZZQEWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-8-4-10(2-3-11(8)13(15)16)17-6-9-5-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid?
4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid has a molecular weight of 327.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 107671239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).