[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate

C45H71FO6Si3 — CID 102123033

IUPAC[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1F
InChIInChI=1S/C45H71FO6Si3/c1-10-11-12-20-23-37(2)49-44-33-28-40(36-43(44)46)45(47)50-42-31-26-39(27-32-42)38-24-29-41(30-25-38)48-34-21-18-16-14-13-15-17-19-22-35-54(6,7)52-55(8,9)51-53(3,4)5/h24-33,36-37H,10-23,34-35H2,1-9H3/t37-/m0/s1
InChIKeyPUYPMMSPWWPZOO-QNGWXLTQSA-N
MW811.31 g/mol
LogP14.11
Rot. Bonds27

About [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate

[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 102123033) has the molecular formula C45H71FO6Si3 and a molecular weight of 811.31 g/mol. Its IUPAC name is [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID102123033
Molecular FormulaC45H71FO6Si3
Molecular Weight811.31 g/mol
Exact Mass810.45
IUPAC Name[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1F
InChIInChI=1S/C45H71FO6Si3/c1-10-11-12-20-23-37(2)49-44-33-28-40(36-43(44)46)45(47)50-42-31-26-39(27-32-42)38-24-29-41(30-25-38)48-34-21-18-16-14-13-15-17-19-22-35-54(6,7)52-55(8,9)51-53(3,4)5/h24-33,36-37H,10-23,34-35H2,1-9H3/t37-/m0/s1
InChIKeyPUYPMMSPWWPZOO-QNGWXLTQSA-N
XLogP14.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.31
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate with MolForge

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Related Compounds

[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
CID 100973030
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 58679640
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 101399526
[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-[4-[4-[[[4-[4-[4-[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl]phenoxy]butyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butoxy]phenyl]benzoate
CID 101381966
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486

Frequently Asked Questions

What is the IUPAC name of [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate (CID 102123033) is [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate is CCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1F.
What is the InChIKey of [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is PUYPMMSPWWPZOO-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H71FO6Si3/c1-10-11-12-20-23-37(2)49-44-33-28-40(36-43(44)46)45(47)50-42-31-26-39(27-32-42)38-24-29-41(30-25-38)48-34-21-18-16-14-13-15-17-19-22-35-54(6,7)52-55(8,9)51-53(3,4)5/h24-33,36-37H,10-23,34-35H2,1-9H3/t37-/m0/s1.
What are the key properties of [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 811.31 g/mol, XLogP of 14.11, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 102123033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).