(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate

C37H49ClFNO7Si3 — CID 59428900

IUPAC(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
SMILESC[Si](C)(C)O[Si](C)(CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3F)c(Cl)c2)cc1)O[Si](C)(C)C
InChIInChI=1S/C37H49ClFNO7Si3/c1-48(2,3)46-50(7,47-49(4,5)6)24-14-12-10-8-9-11-13-23-43-30-18-16-29(17-19-30)36(41)44-31-20-21-32(33(38)26-31)37(42)45-35-22-15-28(27-40)25-34(35)39/h15-22,25-26H,8-14,23-24H2,1-7H3
InChIKeyLCUHGGJEONOUPB-UHFFFAOYSA-N
MW758.51 g/mol
LogP10.67
Rot. Bonds19

About (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate

(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate (PubChem CID 59428900) has the molecular formula C37H49ClFNO7Si3 and a molecular weight of 758.51 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
PubChem CID59428900
Molecular FormulaC37H49ClFNO7Si3
Molecular Weight758.51 g/mol
Exact Mass757.25
IUPAC Name(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
SMILESC[Si](C)(C)O[Si](C)(CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3F)c(Cl)c2)cc1)O[Si](C)(C)C
InChIInChI=1S/C37H49ClFNO7Si3/c1-48(2,3)46-50(7,47-49(4,5)6)24-14-12-10-8-9-11-13-23-43-30-18-16-29(17-19-30)36(41)44-31-20-21-32(33(38)26-31)37(42)45-35-22-15-28(27-40)25-34(35)39/h15-22,25-26H,8-14,23-24H2,1-7H3
InChIKeyLCUHGGJEONOUPB-UHFFFAOYSA-N
XLogP10.67
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.51
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
CID 59428901
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
CID 59428922
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
CID 100914819
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 118121849
(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
CID 54238503
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
[4-[4-[5-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]pentoxy]benzoyl]oxy-3-methylphenyl] 4-[5-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100914821
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate?
The IUPAC name of (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate (CID 59428900) is (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate.
What is the SMILES notation for (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate?
The canonical SMILES for (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate is C[Si](C)(C)O[Si](C)(CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3F)c(Cl)c2)cc1)O[Si](C)(C)C.
What is the InChIKey of (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate?
The InChIKey is LCUHGGJEONOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClFNO7Si3/c1-48(2,3)46-50(7,47-49(4,5)6)24-14-12-10-8-9-11-13-23-43-30-18-16-29(17-19-30)36(41)44-31-20-21-32(33(38)26-31)37(42)45-35-22-15-28(27-40)25-34(35)39/h15-22,25-26H,8-14,23-24H2,1-7H3.
What are the key properties of (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate?
(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate has a molecular weight of 758.51 g/mol, XLogP of 10.67, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate is sourced from PubChem (CID 59428900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).