3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid

C16H14BrClO4 — CID 20993634

IUPAC3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(OCCOc2c(Br)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C16H14BrClO4/c1-10-2-4-12(5-3-10)21-6-7-22-15-13(16(19)20)8-11(18)9-14(15)17/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyCGVGTDOQDAKHGC-UHFFFAOYSA-N
MW385.64 g/mol
LogP4.57
Rot. Bonds6

About 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid

3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid (PubChem CID 20993634) has the molecular formula C16H14BrClO4 and a molecular weight of 385.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
PubChem CID20993634
Molecular FormulaC16H14BrClO4
Molecular Weight385.64 g/mol
Exact Mass383.98
IUPAC Name3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(OCCOc2c(Br)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C16H14BrClO4/c1-10-2-4-12(5-3-10)21-6-7-22-15-13(16(19)20)8-11(18)9-14(15)17/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyCGVGTDOQDAKHGC-UHFFFAOYSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
CID 20990408
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-2-(4-methylphenoxy)acetohydrazide
CID 17096539
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
1,3-dichloro-5-methyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 58376578
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
1-hydroxy-4-[2-(4-methylphenoxy)ethoxy]naphthalene-2-carboxylic acid
CID 54339362
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid (CID 20993634) is 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid is Cc1ccc(OCCOc2c(Br)cc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
The InChIKey is CGVGTDOQDAKHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO4/c1-10-2-4-12(5-3-10)21-6-7-22-15-13(16(19)20)8-11(18)9-14(15)17/h2-5,8-9H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid has a molecular weight of 385.64 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20993634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).