(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate

C35H48Cl2O7Si3 — CID 59428901

IUPAC(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
SMILESC[Si](C)(C)O[Si](C)(CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(Cl)cc3)c(Cl)c2)cc1)O[Si](C)(C)C
InChIInChI=1S/C35H48Cl2O7Si3/c1-45(2,3)43-47(7,44-46(4,5)6)25-13-11-9-8-10-12-24-40-29-18-14-27(15-19-29)34(38)42-31-22-23-32(33(37)26-31)35(39)41-30-20-16-28(36)17-21-30/h14-23,26H,8-13,24-25H2,1-7H3
InChIKeySGPJXXYOYVOEPC-UHFFFAOYSA-N
MW735.93 g/mol
LogP10.93
Rot. Bonds18

About (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate

(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate (PubChem CID 59428901) has the molecular formula C35H48Cl2O7Si3 and a molecular weight of 735.93 g/mol. Its IUPAC name is (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
PubChem CID59428901
Molecular FormulaC35H48Cl2O7Si3
Molecular Weight735.93 g/mol
Exact Mass734.21
IUPAC Name(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
SMILESC[Si](C)(C)O[Si](C)(CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(Cl)cc3)c(Cl)c2)cc1)O[Si](C)(C)C
InChIInChI=1S/C35H48Cl2O7Si3/c1-45(2,3)43-47(7,44-46(4,5)6)25-13-11-9-8-10-12-24-40-29-18-14-27(15-19-29)34(38)42-31-22-23-32(33(37)26-31)35(39)41-30-20-16-28(36)17-21-30/h14-23,26H,8-13,24-25H2,1-7H3
InChIKeySGPJXXYOYVOEPC-UHFFFAOYSA-N
XLogP10.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 510.93
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
CID 59428922
(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
CID 59428900
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486
(4-methoxyphenyl) 4-[6-[dimethoxy(methyl)silyl]hexoxy]benzoate
CID 101407909
[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
CID 100914819
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
CID 14847881
[3-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoyl]oxyphenyl] 4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoate
CID 101347668
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate?
The IUPAC name of (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate (CID 59428901) is (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate.
What is the SMILES notation for (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate?
The canonical SMILES for (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate is C[Si](C)(C)O[Si](C)(CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(Cl)cc3)c(Cl)c2)cc1)O[Si](C)(C)C.
What is the InChIKey of (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate?
The InChIKey is SGPJXXYOYVOEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48Cl2O7Si3/c1-45(2,3)43-47(7,44-46(4,5)6)25-13-11-9-8-10-12-24-40-29-18-14-27(15-19-29)34(38)42-31-22-23-32(33(37)26-31)35(39)41-30-20-16-28(36)17-21-30/h14-23,26H,8-13,24-25H2,1-7H3.
What are the key properties of (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate?
(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate has a molecular weight of 735.93 g/mol, XLogP of 10.93, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate is sourced from PubChem (CID 59428901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).