(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate

C50H81ClO8Si4 — CID 59428922

IUPAC(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2Cl)cc1
InChIInChI=1S/C50H81ClO8Si4/c1-11-12-13-14-15-19-22-25-28-42-29-33-45(34-30-42)55-50(53)47-38-37-46(41-48(47)51)56-49(52)43-31-35-44(36-32-43)54-39-26-23-20-17-16-18-21-24-27-40-63(10,58-61(5,6)7)59-62(8,9)57-60(2,3)4/h29-38,41H,11-28,39-40H2,1-10H3
InChIKeySCRNKOUWBNBCFE-UHFFFAOYSA-N
MW957.99 g/mol
LogP15.84
Rot. Bonds32

About (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate

(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate (PubChem CID 59428922) has the molecular formula C50H81ClO8Si4 and a molecular weight of 957.99 g/mol. Its IUPAC name is (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate.

Molecular Properties

Compound Name(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
PubChem CID59428922
Molecular FormulaC50H81ClO8Si4
Molecular Weight957.99 g/mol
Exact Mass956.47
IUPAC Name(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2Cl)cc1
InChIInChI=1S/C50H81ClO8Si4/c1-11-12-13-14-15-19-22-25-28-42-29-33-45(34-30-42)55-50(53)47-38-37-46(41-48(47)51)56-49(52)43-31-35-44(36-32-43)54-39-26-23-20-17-16-18-21-24-27-40-63(10,58-61(5,6)7)59-62(8,9)57-60(2,3)4/h29-38,41H,11-28,39-40H2,1-10H3
InChIKeySCRNKOUWBNBCFE-UHFFFAOYSA-N
XLogP15.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.99
LogP ≤ 515.84
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'}

Analyze (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate with MolForge

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Related Compounds

(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
CID 59428901
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
CID 59428900
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333

Frequently Asked Questions

What is the IUPAC name of (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate?
The IUPAC name of (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate (CID 59428922) is (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate.
What is the SMILES notation for (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate?
The canonical SMILES for (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate is CCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2Cl)cc1.
What is the InChIKey of (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate?
The InChIKey is SCRNKOUWBNBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81ClO8Si4/c1-11-12-13-14-15-19-22-25-28-42-29-33-45(34-30-42)55-50(53)47-38-37-46(41-48(47)51)56-49(52)43-31-35-44(36-32-43)54-39-26-23-20-17-16-18-21-24-27-40-63(10,58-61(5,6)7)59-62(8,9)57-60(2,3)4/h29-38,41H,11-28,39-40H2,1-10H3.
What are the key properties of (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate?
(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate has a molecular weight of 957.99 g/mol, XLogP of 15.84, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate is sourced from PubChem (CID 59428922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).