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

C15H12BrFO3 — CID 115961948

IUPAC5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cccc(F)c1
InChIInChI=1S/C15H12BrFO3/c1-9-5-11(16)7-13(15(18)19)14(9)20-8-10-3-2-4-12(17)6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyZBWIZDOBXICTPJ-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.17
Rot. Bonds4

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

5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid (PubChem CID 115961948) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
PubChem CID115961948
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cccc(F)c1
InChIInChI=1S/C15H12BrFO3/c1-9-5-11(16)7-13(15(18)19)14(9)20-8-10-3-2-4-12(17)6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyZBWIZDOBXICTPJ-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 63216968
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981987
4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid (CID 115961948) is 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCc1cccc(F)c1.
What is the InChIKey of 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is ZBWIZDOBXICTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-9-5-11(16)7-13(15(18)19)14(9)20-8-10-3-2-4-12(17)6-10/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid?
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid has a molecular weight of 339.16 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 115961948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).