ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate

C26H35ClO4 — CID 21319306

IUPACethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCCCCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H35ClO4/c1-2-29-26(28)22-12-16-24(17-13-22)30-20-10-8-6-4-3-5-7-9-11-21-31-25-18-14-23(27)15-19-25/h12-19H,2-11,20-21H2,1H3
InChIKeyMGPFPMXHHHMBOA-UHFFFAOYSA-N
MW447.02 g/mol
LogP7.49
Rot. Bonds16

About ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate

ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate (PubChem CID 21319306) has the molecular formula C26H35ClO4 and a molecular weight of 447.02 g/mol. Its IUPAC name is ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
PubChem CID21319306
Molecular FormulaC26H35ClO4
Molecular Weight447.02 g/mol
Exact Mass446.22
IUPAC Nameethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCCCCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H35ClO4/c1-2-29-26(28)22-12-16-24(17-13-22)30-20-10-8-6-4-3-5-7-9-11-21-31-25-18-14-23(27)15-19-25/h12-19H,2-11,20-21H2,1H3
InChIKeyMGPFPMXHHHMBOA-UHFFFAOYSA-N
XLogP7.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate?
The IUPAC name of ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate (CID 21319306) is ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate.
What is the SMILES notation for ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate?
The canonical SMILES for ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate is CCOC(=O)c1ccc(OCCCCCCCCCCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate?
The InChIKey is MGPFPMXHHHMBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClO4/c1-2-29-26(28)22-12-16-24(17-13-22)30-20-10-8-6-4-3-5-7-9-11-21-31-25-18-14-23(27)15-19-25/h12-19H,2-11,20-21H2,1H3.
What are the key properties of ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate?
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate has a molecular weight of 447.02 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate is sourced from PubChem (CID 21319306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).