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

C14H12Br2O4S — CID 63529529

IUPAC3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H12Br2O4S/c1-2-19-12-4-8(14(17)18)3-11(16)13(12)20-6-10-5-9(15)7-21-10/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyCSJJKUQIICTXRZ-UHFFFAOYSA-N
MW436.12 g/mol
LogP4.95
Rot. Bonds6

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

3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid (PubChem CID 63529529) has the molecular formula C14H12Br2O4S and a molecular weight of 436.12 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
PubChem CID63529529
Molecular FormulaC14H12Br2O4S
Molecular Weight436.12 g/mol
Exact Mass433.88
IUPAC Name3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H12Br2O4S/c1-2-19-12-4-8(14(17)18)3-11(16)13(12)20-6-10-5-9(15)7-21-10/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyCSJJKUQIICTXRZ-UHFFFAOYSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.12
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104
3-bromo-5-ethoxy-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
CID 43627107
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid?
The IUPAC name of 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid (CID 63529529) is 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid?
The canonical SMILES for 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OCc1cc(Br)cs1.
What is the InChIKey of 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid?
The InChIKey is CSJJKUQIICTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O4S/c1-2-19-12-4-8(14(17)18)3-11(16)13(12)20-6-10-5-9(15)7-21-10/h3-5,7H,2,6H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid?
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid has a molecular weight of 436.12 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid is sourced from PubChem (CID 63529529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).