5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid

C18H19BrO5 — CID 22687384

IUPAC5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(Br)cc(C(=O)O)c1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C18H19BrO5/c1-11-6-12(2)8-14(7-11)23-4-5-24-17-15(18(20)21)9-13(19)10-16(17)22-3/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyBJIOXTRZTIWOPE-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.23
Rot. Bonds7

About 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid

5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid (PubChem CID 22687384) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
PubChem CID22687384
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(Br)cc(C(=O)O)c1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C18H19BrO5/c1-11-6-12(2)8-14(7-11)23-4-5-24-17-15(18(20)21)9-13(19)10-16(17)22-3/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyBJIOXTRZTIWOPE-UHFFFAOYSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 20991669
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3,5-dibromo-2-methoxybenzoic acid
CID 643392
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid (CID 22687384) is 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid is COc1cc(Br)cc(C(=O)O)c1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid?
The InChIKey is BJIOXTRZTIWOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-11-6-12(2)8-14(7-11)23-4-5-24-17-15(18(20)21)9-13(19)10-16(17)22-3/h6-10H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid?
5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid has a molecular weight of 395.25 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 22687384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).