3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate

C23H26Cl2O6 — CID 5217

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IUPAC3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKeyJLRNKCZRCMIVKA-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.48
Rot. Bonds10

About 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate

3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 5217) has the molecular formula C23H26Cl2O6 and a molecular weight of 469.36 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID5217
Molecular FormulaC23H26Cl2O6
Molecular Weight469.36 g/mol
Exact Mass468.11
IUPAC Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKeyJLRNKCZRCMIVKA-UHFFFAOYSA-N
XLogP5.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Clofibrate
CID 2796
Diclofop-methyl
CID 39985
2,4-D n-butyl ester
CID 7206
Clofibric Acid
CID 2797
(4-Chlorophenoxy)acetic acid
CID 26229
2,4-D Isopropyl Ester
CID 7173
Butoxyethanol ester of 2,4-dichlorophenoxyacetic acid
CID 16002
2,4-D, butoxypropyl ester
CID 15997
2,4-D-Methyl
CID 1488
Etomoxir
CID 9840324
2,4-D, propylene glycol butyl ether ester
CID 14840
2,4-D-isobutyl
CID 15580

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 5217) is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is JLRNKCZRCMIVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3.
What are the key properties of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 469.36 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 5217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).