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

C15H11Br2FO3 — CID 115962056

IUPAC5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cc(Br)ccc1F
InChIInChI=1S/C15H11Br2FO3/c1-8-4-11(17)6-12(15(19)20)14(8)21-7-9-5-10(16)2-3-13(9)18/h2-6H,7H2,1H3,(H,19,20)
InChIKeyXOPHBFFMGSCMNT-UHFFFAOYSA-N
MW418.06 g/mol
LogP4.94
Rot. Bonds4

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

5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid (PubChem CID 115962056) has the molecular formula C15H11Br2FO3 and a molecular weight of 418.06 g/mol. Its IUPAC name is 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
PubChem CID115962056
Molecular FormulaC15H11Br2FO3
Molecular Weight418.06 g/mol
Exact Mass415.91
IUPAC Name5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cc(Br)ccc1F
InChIInChI=1S/C15H11Br2FO3/c1-8-4-11(17)6-12(15(19)20)14(8)21-7-9-5-10(16)2-3-13(9)18/h2-6H,7H2,1H3,(H,19,20)
InChIKeyXOPHBFFMGSCMNT-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61379280
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115961948
2-[(5-bromo-2-fluorophenyl)methoxy]-1,3-dimethylbenzene
CID 83057703
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981987
1-[4-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanone
CID 102948055
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid (CID 115962056) is 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is XOPHBFFMGSCMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FO3/c1-8-4-11(17)6-12(15(19)20)14(8)21-7-9-5-10(16)2-3-13(9)18/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid has a molecular weight of 418.06 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 115962056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).