3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid

C16H14BrClO3 — CID 121367474

IUPAC3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(C)c(OCc2c(Br)cccc2C(=O)O)cc1Cl
InChIInChI=1S/C16H14BrClO3/c1-9-6-10(2)15(7-14(9)18)21-8-12-11(16(19)20)4-3-5-13(12)17/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyHUQXDJWONMACNS-UHFFFAOYSA-N
MW369.64 g/mol
LogP5.00
Rot. Bonds4

About 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid

3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid (PubChem CID 121367474) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
PubChem CID121367474
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(C)c(OCc2c(Br)cccc2C(=O)O)cc1Cl
InChIInChI=1S/C16H14BrClO3/c1-9-6-10(2)15(7-14(9)18)21-8-12-11(16(19)20)4-3-5-13(12)17/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyHUQXDJWONMACNS-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367597
3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid
CID 144783930
3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)
CID 159119511
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
3-bromo-2-(3-chloropropyl)benzoic acid
CID 134625117
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
2-[(2-bromo-4-methylphenoxy)methyl]benzoic acid;2-[(2-chloro-4,5-dimethylphenoxy)methyl]benzoic acid;2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2-chloro-4-methylphenoxy)methyl]benzoic acid;2-[(2,5-dichloro-4-methylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2-ethyl-4-methylphenoxy)methyl]benzoic acid;2-[(2,4,5-trimethylphenoxy)methyl]benzoic acid
CID 159280195
3-chloro-2-[(2-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 144784504
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
N-hydroxy-3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzamide
CID 118244206
propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367617

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid (CID 121367474) is 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid is Cc1cc(C)c(OCc2c(Br)cccc2C(=O)O)cc1Cl.
What is the InChIKey of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid?
The InChIKey is HUQXDJWONMACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-9-6-10(2)15(7-14(9)18)21-8-12-11(16(19)20)4-3-5-13(12)17/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid?
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid has a molecular weight of 369.64 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 121367474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).