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

C14H9BrCl2O3 — CID 102670133

IUPAC4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2Br)c(Cl)c1
InChIInChI=1S/C14H9BrCl2O3/c15-11-6-10(16)3-4-13(11)20-7-9-2-1-8(14(18)19)5-12(9)17/h1-6H,7H2,(H,18,19)
InChIKeyCOTIUOXQLFUYKB-UHFFFAOYSA-N
MW376.03 g/mol
LogP5.03
Rot. Bonds4

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

4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid (PubChem CID 102670133) has the molecular formula C14H9BrCl2O3 and a molecular weight of 376.03 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
PubChem CID102670133
Molecular FormulaC14H9BrCl2O3
Molecular Weight376.03 g/mol
Exact Mass373.91
IUPAC Name4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2Br)c(Cl)c1
InChIInChI=1S/C14H9BrCl2O3/c15-11-6-10(16)3-4-13(11)20-7-9-2-1-8(14(18)19)5-12(9)17/h1-6H,7H2,(H,18,19)
InChIKeyCOTIUOXQLFUYKB-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.03
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213
3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
CID 43235621
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059337
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid (CID 102670133) is 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid is O=C(O)c1ccc(COc2ccc(Cl)cc2Br)c(Cl)c1.
What is the InChIKey of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid?
The InChIKey is COTIUOXQLFUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2O3/c15-11-6-10(16)3-4-13(11)20-7-9-2-1-8(14(18)19)5-12(9)17/h1-6H,7H2,(H,18,19).
What are the key properties of 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid?
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid has a molecular weight of 376.03 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102670133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).