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

C14H9BrClFO3 — CID 103038113

IUPAC3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9BrClFO3/c15-10-3-1-2-9(14(18)19)13(10)20-7-8-4-5-12(17)11(16)6-8/h1-6H,7H2,(H,18,19)
InChIKeyXCDOBHGWFXCBMP-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.52
Rot. Bonds4

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

3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid (PubChem CID 103038113) has the molecular formula C14H9BrClFO3 and a molecular weight of 359.58 g/mol. Its IUPAC name is 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
PubChem CID103038113
Molecular FormulaC14H9BrClFO3
Molecular Weight359.58 g/mol
Exact Mass357.94
IUPAC Name3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9BrClFO3/c15-10-3-1-2-9(14(18)19)13(10)20-7-8-4-5-12(17)11(16)6-8/h1-6H,7H2,(H,18,19)
InChIKeyXCDOBHGWFXCBMP-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

2-[(3-chlorophenyl)methoxy]-3-fluorobenzoic acid
CID 65124992
3-bromo-2-[(4-iodophenyl)methoxy]benzoic acid
CID 65478431
2-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 61379650
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
3-bromo-2-[(2,3-dichlorophenyl)methoxy]benzoic acid
CID 107306555
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
CID 115956053
3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
CID 107077228
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
3,5-dibromo-4-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107881642
2-[(3-chloro-4-fluorophenyl)methoxy]-4-methoxybenzoic acid
CID 103037706
2-[(2-bromo-4-fluorophenyl)methoxy]-3-chlorobenzoic acid
CID 115955941
[3-bromo-4-[(3-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 103038353

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid (CID 103038113) is 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid is O=C(O)c1cccc(Br)c1OCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid?
The InChIKey is XCDOBHGWFXCBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO3/c15-10-3-1-2-9(14(18)19)13(10)20-7-8-4-5-12(17)11(16)6-8/h1-6H,7H2,(H,18,19).
What are the key properties of 3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid?
3-bromo-2-[(3-chloro-4-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-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 103038113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).