3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid

C14H9Br2ClO3 — CID 102765413

IUPAC3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C14H9Br2ClO3/c15-10-3-4-13(12(17)6-10)20-7-9-2-1-8(14(18)19)5-11(9)16/h1-6H,7H2,(H,18,19)
InChIKeyKGRYYLXDCQYUGY-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.14
Rot. Bonds4

About 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid

3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid (PubChem CID 102765413) has the molecular formula C14H9Br2ClO3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
PubChem CID102765413
Molecular FormulaC14H9Br2ClO3
Molecular Weight420.48 g/mol
Exact Mass417.86
IUPAC Name3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C14H9Br2ClO3/c15-10-3-4-13(12(17)6-10)20-7-9-2-1-8(14(18)19)5-11(9)16/h1-6H,7H2,(H,18,19)
InChIKeyKGRYYLXDCQYUGY-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102667619

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid (CID 102765413) is 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(Br)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid?
The InChIKey is KGRYYLXDCQYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClO3/c15-10-3-4-13(12(17)6-10)20-7-9-2-1-8(14(18)19)5-11(9)16/h1-6H,7H2,(H,18,19).
What are the key properties of 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid?
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid has a molecular weight of 420.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 102765413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).