5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid

C17H15ClO5 — CID 54854867

IUPAC5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid
SMILESCCc1cccc(OCC(=O)Oc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C17H15ClO5/c1-2-11-4-3-5-13(8-11)22-10-16(19)23-15-7-6-12(18)9-14(15)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyINYBLFISTZYBLF-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.59
Rot. Bonds6

About 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid

5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854867) has the molecular formula C17H15ClO5 and a molecular weight of 334.76 g/mol. Its IUPAC name is 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854867
Molecular FormulaC17H15ClO5
Molecular Weight334.76 g/mol
Exact Mass334.06
IUPAC Name5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid
SMILESCCc1cccc(OCC(=O)Oc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C17H15ClO5/c1-2-11-4-3-5-13(8-11)22-10-16(19)23-15-7-6-12(18)9-14(15)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyINYBLFISTZYBLF-UHFFFAOYSA-N
XLogP3.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.59
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

methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
(2-formylphenyl) 2-(3-ethylphenoxy)acetate
CID 39199858
(2-tert-butylphenyl) 2-(3-ethylphenoxy)acetate
CID 19179473
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid (CID 54854867) is 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid is CCc1cccc(OCC(=O)Oc2ccc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is INYBLFISTZYBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-2-11-4-3-5-13(8-11)22-10-16(19)23-15-7-6-12(18)9-14(15)17(20)21/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid?
5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 334.76 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).