3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid

C13H17BrO5 — CID 103406961

IUPAC3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H17BrO5/c1-17-5-6-18-3-2-4-19-12-8-10(13(15)16)7-11(14)9-12/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyAMCAHIDEAYGLND-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.58
Rot. Bonds9

About 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid

3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid (PubChem CID 103406961) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
PubChem CID103406961
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H17BrO5/c1-17-5-6-18-3-2-4-19-12-8-10(13(15)16)7-11(14)9-12/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyAMCAHIDEAYGLND-UHFFFAOYSA-N
XLogP2.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.58
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

3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 102823596
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The IUPAC name of 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid (CID 103406961) is 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The canonical SMILES for 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid is COCCOCCCOc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The InChIKey is AMCAHIDEAYGLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-17-5-6-18-3-2-4-19-12-8-10(13(15)16)7-11(14)9-12/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid?
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid has a molecular weight of 333.18 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid is sourced from PubChem (CID 103406961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).