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

C14H10BrFO4 — CID 107540642

IUPAC2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2ccc(C(=O)O)c(Br)c2F)cc1
InChIInChI=1S/C14H10BrFO4/c1-19-8-2-4-9(5-3-8)20-11-7-6-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H,17,18)
InChIKeyMQWDVQNWLKGCKN-UHFFFAOYSA-N
MW341.13 g/mol
LogP4.09
Rot. Bonds4

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

2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid (PubChem CID 107540642) has the molecular formula C14H10BrFO4 and a molecular weight of 341.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
PubChem CID107540642
Molecular FormulaC14H10BrFO4
Molecular Weight341.13 g/mol
Exact Mass339.97
IUPAC Name2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2ccc(C(=O)O)c(Br)c2F)cc1
InChIInChI=1S/C14H10BrFO4/c1-19-8-2-4-9(5-3-8)20-11-7-6-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H,17,18)
InChIKeyMQWDVQNWLKGCKN-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid (CID 107540642) is 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid is COc1ccc(Oc2ccc(C(=O)O)c(Br)c2F)cc1.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid?
The InChIKey is MQWDVQNWLKGCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO4/c1-19-8-2-4-9(5-3-8)20-11-7-6-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid?
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid has a molecular weight of 341.13 g/mol, XLogP of 4.09, 4 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-(4-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 107540642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).