[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate

C35H43NO6Si2 — CID 100958797

IUPAC[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
SMILESC=CC(=O)OCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C35H43NO6Si2/c1-6-34(37)40-24-10-26-44(4,5)42-43(2,3)25-9-7-8-23-39-32-19-17-31(18-20-32)35(38)41-33-21-15-30(16-22-33)29-13-11-28(27-36)12-14-29/h6,11-22H,1,7-10,23-26H2,2-5H3
InChIKeyZBRXQWGSCBRLHV-UHFFFAOYSA-N
MW629.90 g/mol
LogP8.54
Rot. Bonds17

About [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate

[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate (PubChem CID 100958797) has the molecular formula C35H43NO6Si2 and a molecular weight of 629.90 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
PubChem CID100958797
Molecular FormulaC35H43NO6Si2
Molecular Weight629.90 g/mol
Exact Mass629.26
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
SMILESC=CC(=O)OCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C35H43NO6Si2/c1-6-34(37)40-24-10-26-44(4,5)42-43(2,3)25-9-7-8-23-39-32-19-17-31(18-20-32)35(38)41-33-21-15-30(16-22-33)29-13-11-28(27-36)12-14-29/h6,11-22H,1,7-10,23-26H2,2-5H3
InChIKeyZBRXQWGSCBRLHV-UHFFFAOYSA-N
XLogP8.54
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.90
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate with MolForge

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate
CID 20733997
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate (CID 100958797) is [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate is C=CC(=O)OCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate?
The InChIKey is ZBRXQWGSCBRLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO6Si2/c1-6-34(37)40-24-10-26-44(4,5)42-43(2,3)25-9-7-8-23-39-32-19-17-31(18-20-32)35(38)41-33-21-15-30(16-22-33)29-13-11-28(27-36)12-14-29/h6,11-22H,1,7-10,23-26H2,2-5H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate?
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate has a molecular weight of 629.90 g/mol, XLogP of 8.54, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate is sourced from PubChem (CID 100958797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).