2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate

C23H19ClO6 — CID 17161814

IUPAC2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Cl)cc1)Oc1cccc(C(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C23H19ClO6/c24-18-9-11-20(12-10-18)29-16-22(25)30-21-8-4-5-17(15-21)23(26)28-14-13-27-19-6-2-1-3-7-19/h1-12,15H,13-14,16H2
InChIKeyLZMFBBLZHGXCKY-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.56
Rot. Bonds9

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

2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate (PubChem CID 17161814) has the molecular formula C23H19ClO6 and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
PubChem CID17161814
Molecular FormulaC23H19ClO6
Molecular Weight426.85 g/mol
Exact Mass426.09
IUPAC Name2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc(Cl)cc1)Oc1cccc(C(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C23H19ClO6/c24-18-9-11-20(12-10-18)29-16-22(25)30-21-8-4-5-17(15-21)23(26)28-14-13-27-19-6-2-1-3-7-19/h1-12,15H,13-14,16H2
InChIKeyLZMFBBLZHGXCKY-UHFFFAOYSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.56
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-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
2-phenoxyethyl 3-[2-(4-chlorophenyl)acetyl]oxybenzoate
CID 17161849
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate (CID 17161814) is 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate is O=C(COc1ccc(Cl)cc1)Oc1cccc(C(=O)OCCOc2ccccc2)c1.
What is the InChIKey of 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate?
The InChIKey is LZMFBBLZHGXCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO6/c24-18-9-11-20(12-10-18)29-16-22(25)30-21-8-4-5-17(15-21)23(26)28-14-13-27-19-6-2-1-3-7-19/h1-12,15H,13-14,16H2.
What are the key properties of 2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate?
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate has a molecular weight of 426.85 g/mol, XLogP of 4.56, 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-(4-chlorophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17161814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).