11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate

C51H68F2O5 — CID 18920866

IUPAC11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESO=C(OCCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C51H68F2O5/c52-49-32-24-31-48(50(49)53)45-33-35-47(36-34-45)57-39-22-8-4-2-1-3-5-9-23-40-58-51(54)46(29-18-6-10-20-37-55-41-43-25-14-12-15-26-43)30-19-7-11-21-38-56-42-44-27-16-13-17-28-44/h12-17,24-28,31-36,46H,1-11,18-23,29-30,37-42H2
InChIKeyYWAWWBPKTRJUFK-UHFFFAOYSA-N
MW799.10 g/mol
LogP14.02
Rot. Bonds33

About 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate

11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (PubChem CID 18920866) has the molecular formula C51H68F2O5 and a molecular weight of 799.10 g/mol. Its IUPAC name is 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.

Molecular Properties

Compound Name11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
PubChem CID18920866
Molecular FormulaC51H68F2O5
Molecular Weight799.10 g/mol
Exact Mass798.50
IUPAC Name11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESO=C(OCCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C51H68F2O5/c52-49-32-24-31-48(50(49)53)45-33-35-47(36-34-45)57-39-22-8-4-2-1-3-5-9-23-40-58-51(54)46(29-18-6-10-20-37-55-41-43-25-14-12-15-26-43)30-19-7-11-21-38-56-42-44-27-16-13-17-28-44/h12-17,24-28,31-36,46H,1-11,18-23,29-30,37-42H2
InChIKeyYWAWWBPKTRJUFK-UHFFFAOYSA-N
XLogP14.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.10
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The IUPAC name of 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (CID 18920866) is 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.
What is the SMILES notation for 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The canonical SMILES for 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is O=C(OCCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1.
What is the InChIKey of 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The InChIKey is YWAWWBPKTRJUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68F2O5/c52-49-32-24-31-48(50(49)53)45-33-35-47(36-34-45)57-39-22-8-4-2-1-3-5-9-23-40-58-51(54)46(29-18-6-10-20-37-55-41-43-25-14-12-15-26-43)30-19-7-11-21-38-56-42-44-27-16-13-17-28-44/h12-17,24-28,31-36,46H,1-11,18-23,29-30,37-42H2.
What are the key properties of 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate has a molecular weight of 799.10 g/mol, XLogP of 14.02, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,3-difluorophenyl)phenoxy]undecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is sourced from PubChem (CID 18920866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).