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

C46H58F2O5 — CID 18920867

IUPAC6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESO=C(OCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C46H58F2O5/c47-44-27-19-26-43(45(44)48)40-28-30-42(31-29-40)52-34-17-5-6-18-35-53-46(49)41(24-13-1-3-15-32-50-36-38-20-9-7-10-21-38)25-14-2-4-16-33-51-37-39-22-11-8-12-23-39/h7-12,19-23,26-31,41H,1-6,13-18,24-25,32-37H2
InChIKeyXUGQNLQVXRMRRL-UHFFFAOYSA-N
MW728.96 g/mol
LogP12.06
Rot. Bonds28

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

6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (PubChem CID 18920867) has the molecular formula C46H58F2O5 and a molecular weight of 728.96 g/mol. Its IUPAC name is 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.

Molecular Properties

Compound Name6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
PubChem CID18920867
Molecular FormulaC46H58F2O5
Molecular Weight728.96 g/mol
Exact Mass728.43
IUPAC Name6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESO=C(OCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C46H58F2O5/c47-44-27-19-26-43(45(44)48)40-28-30-42(31-29-40)52-34-17-5-6-18-35-53-46(49)41(24-13-1-3-15-32-50-36-38-20-9-7-10-21-38)25-14-2-4-16-33-51-37-39-22-11-8-12-23-39/h7-12,19-23,26-31,41H,1-6,13-18,24-25,32-37H2
InChIKeyXUGQNLQVXRMRRL-UHFFFAOYSA-N
XLogP12.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 512.06
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 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The IUPAC name of 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (CID 18920867) is 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.
What is the SMILES notation for 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The canonical SMILES for 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is O=C(OCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1.
What is the InChIKey of 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The InChIKey is XUGQNLQVXRMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F2O5/c47-44-27-19-26-43(45(44)48)40-28-30-42(31-29-40)52-34-17-5-6-18-35-53-46(49)41(24-13-1-3-15-32-50-36-38-20-9-7-10-21-38)25-14-2-4-16-33-51-37-39-22-11-8-12-23-39/h7-12,19-23,26-31,41H,1-6,13-18,24-25,32-37H2.
What are the key properties of 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate has a molecular weight of 728.96 g/mol, XLogP of 12.06, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-difluorophenyl)phenoxy]hexyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is sourced from PubChem (CID 18920867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).