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

C14H9Br2FO3 — CID 79706770

IUPAC3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2cc(F)cc(Br)c2)c(Br)c1
InChIInChI=1S/C14H9Br2FO3/c15-10-3-8(4-11(17)6-10)7-20-13-2-1-9(14(18)19)5-12(13)16/h1-6H,7H2,(H,18,19)
InChIKeyYQLKOIYFAKEYFY-UHFFFAOYSA-N
MW404.03 g/mol
LogP4.63
Rot. Bonds4

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

3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid (PubChem CID 79706770) has the molecular formula C14H9Br2FO3 and a molecular weight of 404.03 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
PubChem CID79706770
Molecular FormulaC14H9Br2FO3
Molecular Weight404.03 g/mol
Exact Mass401.89
IUPAC Name3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2cc(F)cc(Br)c2)c(Br)c1
InChIInChI=1S/C14H9Br2FO3/c15-10-3-8(4-11(17)6-10)7-20-13-2-1-9(14(18)19)5-12(13)16/h1-6H,7H2,(H,18,19)
InChIKeyYQLKOIYFAKEYFY-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.03
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-bromo-5-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 79671185
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
CID 63050770
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
1-[3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 79704143
3-[(3-bromo-5-fluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446135
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739
1-bromo-3-[(2,4-dichlorophenoxy)methyl]-5-fluorobenzene
CID 79701275
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid (CID 79706770) is 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid is O=C(O)c1ccc(OCc2cc(F)cc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid?
The InChIKey is YQLKOIYFAKEYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FO3/c15-10-3-8(4-11(17)6-10)7-20-13-2-1-9(14(18)19)5-12(13)16/h1-6H,7H2,(H,18,19).
What are the key properties of 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid?
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid has a molecular weight of 404.03 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 79706770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).