3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid

C14H9BrClFO3 — CID 102616213

IUPAC3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2cc(F)ccc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrClFO3/c15-11-6-8(14(18)19)1-4-13(11)20-7-9-5-10(17)2-3-12(9)16/h1-6H,7H2,(H,18,19)
InChIKeyHIRKFWNPDQDYOX-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.52
Rot. Bonds4

About 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid

3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid (PubChem CID 102616213) has the molecular formula C14H9BrClFO3 and a molecular weight of 359.58 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
PubChem CID102616213
Molecular FormulaC14H9BrClFO3
Molecular Weight359.58 g/mol
Exact Mass357.94
IUPAC Name3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2cc(F)ccc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrClFO3/c15-11-6-8(14(18)19)1-4-13(11)20-7-9-5-10(17)2-3-12(9)16/h1-6H,7H2,(H,18,19)
InChIKeyHIRKFWNPDQDYOX-UHFFFAOYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102615075
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
1-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanone
CID 102616154
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
1-(3-bromo-4-fluorophenyl)-2-(2-chloro-5-fluorophenyl)ethanone
CID 102617798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid (CID 102616213) is 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid is O=C(O)c1ccc(OCc2cc(F)ccc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid?
The InChIKey is HIRKFWNPDQDYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO3/c15-11-6-8(14(18)19)1-4-13(11)20-7-9-5-10(17)2-3-12(9)16/h1-6H,7H2,(H,18,19).
What are the key properties of 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid?
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid has a molecular weight of 359.58 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 102616213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).