1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate

C56H78F2O5 — CID 67640088

IUPAC1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESCCCCCCCCCCCCCCCC(OC(=O)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1)Oc1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C56H78F2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-38-54(62-51-41-39-49(40-42-51)52-36-29-37-53(57)55(52)58)63-56(59)50(34-24-14-16-27-43-60-45-47-30-20-18-21-31-47)35-25-15-17-28-44-61-46-48-32-22-19-23-33-48/h18-23,29-33,36-37,39-42,50,54H,2-17,24-28,34-35,38,43-46H2,1H3
InChIKeyMEEDUOVOSDXHNC-UHFFFAOYSA-N
MW869.23 g/mol
LogP16.31
Rot. Bonds37

About 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate

1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (PubChem CID 67640088) has the molecular formula C56H78F2O5 and a molecular weight of 869.23 g/mol. Its IUPAC name is 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.

Molecular Properties

Compound Name1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
PubChem CID67640088
Molecular FormulaC56H78F2O5
Molecular Weight869.23 g/mol
Exact Mass868.58
IUPAC Name1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate
SMILESCCCCCCCCCCCCCCCC(OC(=O)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1)Oc1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C56H78F2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-38-54(62-51-41-39-49(40-42-51)52-36-29-37-53(57)55(52)58)63-56(59)50(34-24-14-16-27-43-60-45-47-30-20-18-21-31-47)35-25-15-17-28-44-61-46-48-32-22-19-23-33-48/h18-23,29-33,36-37,39-42,50,54H,2-17,24-28,34-35,38,43-46H2,1H3
InChIKeyMEEDUOVOSDXHNC-UHFFFAOYSA-N
XLogP16.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.23
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-decyldodecanoate
CID 129279401
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
benzyl 2-propyldecanoate
CID 175305414
2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
CID 18920846
acetic acid;butoxymethylbenzene
CID 139463153
azane;hexoxymethylbenzene
CID 174805489
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
4-phenylbutyl 2-heptylundecanoate
CID 129279311

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The IUPAC name of 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate (CID 67640088) is 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate.
What is the SMILES notation for 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The canonical SMILES for 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is CCCCCCCCCCCCCCCC(OC(=O)C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1)Oc1ccc(-c2cccc(F)c2F)cc1.
What is the InChIKey of 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
The InChIKey is MEEDUOVOSDXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78F2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-38-54(62-51-41-39-49(40-42-51)52-36-29-37-53(57)55(52)58)63-56(59)50(34-24-14-16-27-43-60-45-47-30-20-18-21-31-47)35-25-15-17-28-44-61-46-48-32-22-19-23-33-48/h18-23,29-33,36-37,39-42,50,54H,2-17,24-28,34-35,38,43-46H2,1H3.
What are the key properties of 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate?
1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate has a molecular weight of 869.23 g/mol, XLogP of 16.31, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluorophenyl)phenoxy]hexadecyl 8-phenylmethoxy-2-(6-phenylmethoxyhexyl)octanoate is sourced from PubChem (CID 67640088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).