16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate

C56H78F2O5 — CID 18920853

IUPAC16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESO=C(OCCCCCCCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C56H78F2O5/c57-54-37-29-36-53(55(54)58)50-38-40-52(41-39-50)62-44-27-13-9-7-5-3-1-2-4-6-8-10-14-28-45-63-56(59)51(34-23-11-15-25-42-60-46-48-30-19-17-20-31-48)35-24-12-16-26-43-61-47-49-32-21-18-22-33-49/h17-22,29-33,36-41,51H,1-16,23-28,34-35,42-47H2
InChIKeySHNOQDOKSCLJOK-UHFFFAOYSA-N
MW869.23 g/mol
LogP15.97
Rot. Bonds38

About 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate

16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (PubChem CID 18920853) has the molecular formula C56H78F2O5 and a molecular weight of 869.23 g/mol. Its IUPAC name is 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.

Molecular Properties

Compound Name16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
PubChem CID18920853
Molecular FormulaC56H78F2O5
Molecular Weight869.23 g/mol
Exact Mass868.58
IUPAC Name16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESO=C(OCCCCCCCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C56H78F2O5/c57-54-37-29-36-53(55(54)58)50-38-40-52(41-39-50)62-44-27-13-9-7-5-3-1-2-4-6-8-10-14-28-45-63-56(59)51(34-23-11-15-25-42-60-46-48-30-19-17-20-31-48)35-24-12-16-26-43-61-47-49-32-21-18-22-33-49/h17-22,29-33,36-41,51H,1-16,23-28,34-35,42-47H2
InChIKeySHNOQDOKSCLJOK-UHFFFAOYSA-N
XLogP15.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.23
LogP ≤ 515.97
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 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The IUPAC name of 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (CID 18920853) is 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.
What is the SMILES notation for 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The canonical SMILES for 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is O=C(OCCCCCCCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1.
What is the InChIKey of 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The InChIKey is SHNOQDOKSCLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78F2O5/c57-54-37-29-36-53(55(54)58)50-38-40-52(41-39-50)62-44-27-13-9-7-5-3-1-2-4-6-8-10-14-28-45-63-56(59)51(34-23-11-15-25-42-60-46-48-30-19-17-20-31-48)35-24-12-16-26-43-61-47-49-32-21-18-22-33-49/h17-22,29-33,36-41,51H,1-16,23-28,34-35,42-47H2.
What are the key properties of 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate has a molecular weight of 869.23 g/mol, XLogP of 15.97, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is sourced from PubChem (CID 18920853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).