5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid

C13H17BrO5 — CID 112620899

IUPAC5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
SMILESCOCCOCCOc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H17BrO5/c1-9-7-10(14)8-11(13(15)16)12(9)19-6-5-18-4-3-17-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyOSDLDQYFDLQEHJ-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.50
Rot. Bonds8

About 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid

5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid (PubChem CID 112620899) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
PubChem CID112620899
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
SMILESCOCCOCCOc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H17BrO5/c1-9-7-10(14)8-11(13(15)16)12(9)19-6-5-18-4-3-17-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyOSDLDQYFDLQEHJ-UHFFFAOYSA-N
XLogP2.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.50
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-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106
5-bromo-2-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]-1,3-dimethylbenzene
CID 2282940
5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carboxylic acid
CID 104560416
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 22687384
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
5-bromo-3-methyl-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 115961943
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
3,5-dibromo-2-propoxybenzoic acid
CID 8707159

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid (CID 112620899) is 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid is COCCOCCOc1c(C)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid?
The InChIKey is OSDLDQYFDLQEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-9-7-10(14)8-11(13(15)16)12(9)19-6-5-18-4-3-17-2/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid?
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid has a molecular weight of 333.18 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 112620899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).