2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid

C15H12BrFO4 — CID 107540662

IUPAC2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2)c(F)c1Br
InChIInChI=1S/C15H12BrFO4/c16-13-11(15(18)19)6-7-12(14(13)17)21-9-8-20-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)
InChIKeyLSADUNXFXDMARA-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.74
Rot. Bonds6

About 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid

2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid (PubChem CID 107540662) has the molecular formula C15H12BrFO4 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
PubChem CID107540662
Molecular FormulaC15H12BrFO4
Molecular Weight355.16 g/mol
Exact Mass353.99
IUPAC Name2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2)c(F)c1Br
InChIInChI=1S/C15H12BrFO4/c16-13-11(15(18)19)6-7-12(14(13)17)21-9-8-20-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)
InChIKeyLSADUNXFXDMARA-UHFFFAOYSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.74
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

2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
CID 106206412
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
2-[2-(3,5-difluorophenoxy)ethoxy]benzoic acid
CID 62785009
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785
2-bromo-3,4-difluorobenzoic acid
CID 22621204
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid (CID 107540662) is 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid is O=C(O)c1ccc(OCCOc2ccccc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid?
The InChIKey is LSADUNXFXDMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO4/c16-13-11(15(18)19)6-7-12(14(13)17)21-9-8-20-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid?
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid has a molecular weight of 355.16 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 107540662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).