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

C16H13ClO5 — CID 54854815

IUPAC4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(OCC(=O)Oc2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C16H13ClO5/c1-10-8-13(6-7-14(10)17)21-9-15(18)22-12-4-2-11(3-5-12)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCGWOTRRZEKPVEI-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.33
Rot. Bonds5

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

4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854815) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854815
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(OCC(=O)Oc2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C16H13ClO5/c1-10-8-13(6-7-14(10)17)21-9-15(18)22-12-4-2-11(3-5-12)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCGWOTRRZEKPVEI-UHFFFAOYSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.33
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-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19179045
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854887
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7984861
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid (CID 54854815) is 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid is Cc1cc(OCC(=O)Oc2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is CGWOTRRZEKPVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-10-8-13(6-7-14(10)17)21-9-15(18)22-12-4-2-11(3-5-12)16(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid?
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 320.73 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).