3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid

C16H13BrO5 — CID 54854730

IUPAC3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(OCC(=O)Oc2cccc(C(=O)O)c2)ccc1Br
InChIInChI=1S/C16H13BrO5/c1-10-7-12(5-6-14(10)17)21-9-15(18)22-13-4-2-3-11(8-13)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIAFXQWXBNWRVOS-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.44
Rot. Bonds5

About 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid

3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854730) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854730
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(OCC(=O)Oc2cccc(C(=O)O)c2)ccc1Br
InChIInChI=1S/C16H13BrO5/c1-10-7-12(5-6-14(10)17)21-9-15(18)22-13-4-2-3-11(8-13)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIAFXQWXBNWRVOS-UHFFFAOYSA-N
XLogP3.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234
3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
CID 54854965
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-methoxybenzohydrazide
CID 3117674
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
3-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855036
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid (CID 54854730) is 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid is Cc1cc(OCC(=O)Oc2cccc(C(=O)O)c2)ccc1Br.
What is the InChIKey of 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is IAFXQWXBNWRVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-10-7-12(5-6-14(10)17)21-9-15(18)22-13-4-2-3-11(8-13)16(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid?
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 365.18 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).