2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate

C23H18Cl2O6 — CID 17161809

IUPAC2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)Oc1cccc(C(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C23H18Cl2O6/c24-17-9-10-21(20(25)14-17)30-15-22(26)31-19-8-4-5-16(13-19)23(27)29-12-11-28-18-6-2-1-3-7-18/h1-10,13-14H,11-12,15H2
InChIKeyUQPATHGTTKDONG-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.21
Rot. Bonds9

About 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate

2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate (PubChem CID 17161809) has the molecular formula C23H18Cl2O6 and a molecular weight of 461.30 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
PubChem CID17161809
Molecular FormulaC23H18Cl2O6
Molecular Weight461.30 g/mol
Exact Mass460.05
IUPAC Name2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)Oc1cccc(C(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C23H18Cl2O6/c24-17-9-10-21(20(25)14-17)30-15-22(26)31-19-8-4-5-16(13-19)23(27)29-12-11-28-18-6-2-1-3-7-18/h1-10,13-14H,11-12,15H2
InChIKeyUQPATHGTTKDONG-UHFFFAOYSA-N
XLogP5.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
propan-2-yl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17162363
2-phenoxyethyl 3-[2-(4-chlorophenyl)acetyl]oxybenzoate
CID 17161849
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832
2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate
CID 17170828
[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate
CID 87940027
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
2-(2,4-dichlorophenoxy)ethyl 3-(carbamoylamino)benzoate
CID 8803795
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate (CID 17161809) is 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate is O=C(COc1ccc(Cl)cc1Cl)Oc1cccc(C(=O)OCCOc2ccccc2)c1.
What is the InChIKey of 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate?
The InChIKey is UQPATHGTTKDONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O6/c24-17-9-10-21(20(25)14-17)30-15-22(26)31-19-8-4-5-16(13-19)23(27)29-12-11-28-18-6-2-1-3-7-18/h1-10,13-14H,11-12,15H2.
What are the key properties of 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate?
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate has a molecular weight of 461.30 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17161809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).