2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid

C14H8BrCl2FO3 — CID 79700925

IUPAC2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H8BrCl2FO3/c15-8-1-7(2-10(18)3-8)6-21-13-11(14(19)20)4-9(16)5-12(13)17/h1-5H,6H2,(H,19,20)
InChIKeyFXHROMGULHELNJ-UHFFFAOYSA-N
MW394.02 g/mol
LogP5.17
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid

2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid (PubChem CID 79700925) has the molecular formula C14H8BrCl2FO3 and a molecular weight of 394.02 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid
PubChem CID79700925
Molecular FormulaC14H8BrCl2FO3
Molecular Weight394.02 g/mol
Exact Mass391.90
IUPAC Name2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H8BrCl2FO3/c15-8-1-7(2-10(18)3-8)6-21-13-11(14(19)20)4-9(16)5-12(13)17/h1-5H,6H2,(H,19,20)
InChIKeyFXHROMGULHELNJ-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid
CID 43516140
3,5-dichloro-2-[(3,4-dimethylphenyl)methoxy]benzoic acid
CID 63529202
1-bromo-3-[(2,4-dichlorophenoxy)methyl]-5-fluorobenzene
CID 79701275
3,5-dichloro-2-[(5-methyl-3-pyridinyl)methoxy]benzoic acid
CID 102881324
3,5-dichloro-2-(3-fluoropropoxy)benzoic acid
CID 81106842
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
[4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloro-5-methoxyphenyl]methanol
CID 79698183
3-[(3-bromo-5-fluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446135
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
3,5-dichloro-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552928
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115961948
3,5-dichloro-2-(2,2,2-trifluoroethoxymethoxy)benzoic acid
CID 106704997

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid (CID 79700925) is 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1OCc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid?
The InChIKey is FXHROMGULHELNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2FO3/c15-8-1-7(2-10(18)3-8)6-21-13-11(14(19)20)4-9(16)5-12(13)17/h1-5H,6H2,(H,19,20).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid?
2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid has a molecular weight of 394.02 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 79700925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).