4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid

C14H10BrClO3 — CID 63534811

IUPAC4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
SMILESCc1cc(Oc2ccc(Cl)cc2Br)ccc1C(=O)O
InChIInChI=1S/C14H10BrClO3/c1-8-6-10(3-4-11(8)14(17)18)19-13-5-2-9(16)7-12(13)15/h2-7H,1H3,(H,17,18)
InChIKeyPIIVETXILCCQII-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.90
Rot. Bonds3

About 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid

4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid (PubChem CID 63534811) has the molecular formula C14H10BrClO3 and a molecular weight of 341.59 g/mol. Its IUPAC name is 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
PubChem CID63534811
Molecular FormulaC14H10BrClO3
Molecular Weight341.59 g/mol
Exact Mass339.95
IUPAC Name4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
SMILESCc1cc(Oc2ccc(Cl)cc2Br)ccc1C(=O)O
InChIInChI=1S/C14H10BrClO3/c1-8-6-10(3-4-11(8)14(17)18)19-13-5-2-9(16)7-12(13)15/h2-7H,1H3,(H,17,18)
InChIKeyPIIVETXILCCQII-UHFFFAOYSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
4-(2-bromo-4-methylphenoxy)-2-methylbenzamide
CID 81273209
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
4-bromo-2-(4-chloro-2-methylphenoxy)benzoic acid
CID 43364863
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid (CID 63534811) is 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid is Cc1cc(Oc2ccc(Cl)cc2Br)ccc1C(=O)O.
What is the InChIKey of 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid?
The InChIKey is PIIVETXILCCQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO3/c1-8-6-10(3-4-11(8)14(17)18)19-13-5-2-9(16)7-12(13)15/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid?
4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid has a molecular weight of 341.59 g/mol, XLogP of 4.90, 3 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)-2-methylbenzoic acid is sourced from PubChem (CID 63534811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).