[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate

C25H30Cl2O5 — CID 87940027

IUPAC[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate
SMILESO=C(CCCCCCCCCCOc1ccccc1)OC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl2O5/c26-20-15-16-23(22(27)18-20)31-19-25(29)32-24(28)14-10-5-3-1-2-4-6-11-17-30-21-12-8-7-9-13-21/h7-9,12-13,15-16,18H,1-6,10-11,14,17,19H2
InChIKeyGRPORRMSQJPHEN-UHFFFAOYSA-N
MW481.42 g/mol
LogP7.03
Rot. Bonds15

About [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate

[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate (PubChem CID 87940027) has the molecular formula C25H30Cl2O5 and a molecular weight of 481.42 g/mol. Its IUPAC name is [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate
PubChem CID87940027
Molecular FormulaC25H30Cl2O5
Molecular Weight481.42 g/mol
Exact Mass480.15
IUPAC Name[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate
SMILESO=C(CCCCCCCCCCOc1ccccc1)OC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl2O5/c26-20-15-16-23(22(27)18-20)31-19-25(29)32-24(28)14-10-5-3-1-2-4-6-11-17-30-21-12-8-7-9-13-21/h7-9,12-13,15-16,18H,1-6,10-11,14,17,19H2
InChIKeyGRPORRMSQJPHEN-UHFFFAOYSA-N
XLogP7.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-dichlorophenoxy)acetyl]-3-phenoxypropanehydrazide
CID 19168021
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160
9-phenoxynonanoic acid
CID 15887638
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate?
The IUPAC name of [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate (CID 87940027) is [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate.
What is the SMILES notation for [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate?
The canonical SMILES for [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate is O=C(CCCCCCCCCCOc1ccccc1)OC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate?
The InChIKey is GRPORRMSQJPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2O5/c26-20-15-16-23(22(27)18-20)31-19-25(29)32-24(28)14-10-5-3-1-2-4-6-11-17-30-21-12-8-7-9-13-21/h7-9,12-13,15-16,18H,1-6,10-11,14,17,19H2.
What are the key properties of [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate?
[2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate has a molecular weight of 481.42 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenoxy)acetyl] 11-phenoxyundecanoate is sourced from PubChem (CID 87940027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).