(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate

C35H49ClO7Si3 — CID 59428917

IUPAC(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc3)cc2Cl)cc1
InChIInChI=1S/C35H49ClO7Si3/c1-9-10-11-13-27-14-18-30(19-15-27)40-35(38)32-23-22-31(26-33(32)36)41-34(37)28-16-20-29(21-17-28)39-24-12-25-46(8,42-44(2,3)4)43-45(5,6)7/h14-23,26H,9-13,24-25H2,1-8H3
InChIKeyGAEQAXFZZBZWRW-UHFFFAOYSA-N
MW701.48 g/mol
LogP10.06
Rot. Bonds17

About (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate

(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate (PubChem CID 59428917) has the molecular formula C35H49ClO7Si3 and a molecular weight of 701.48 g/mol. Its IUPAC name is (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
PubChem CID59428917
Molecular FormulaC35H49ClO7Si3
Molecular Weight701.48 g/mol
Exact Mass700.25
IUPAC Name(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc3)cc2Cl)cc1
InChIInChI=1S/C35H49ClO7Si3/c1-9-10-11-13-27-14-18-30(19-15-27)40-35(38)32-23-22-31(26-33(32)36)41-34(37)28-16-20-29(21-17-28)39-24-12-25-46(8,42-44(2,3)4)43-45(5,6)7/h14-23,26H,9-13,24-25H2,1-8H3
InChIKeyGAEQAXFZZBZWRW-UHFFFAOYSA-N
XLogP10.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.48
LogP ≤ 510.06
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-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-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
CID 59428901
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
CID 59428900
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate?
The IUPAC name of (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate (CID 59428917) is (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate.
What is the SMILES notation for (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate?
The canonical SMILES for (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate is CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc3)cc2Cl)cc1.
What is the InChIKey of (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate?
The InChIKey is GAEQAXFZZBZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClO7Si3/c1-9-10-11-13-27-14-18-30(19-15-27)40-35(38)32-23-22-31(26-33(32)36)41-34(37)28-16-20-29(21-17-28)39-24-12-25-46(8,42-44(2,3)4)43-45(5,6)7/h14-23,26H,9-13,24-25H2,1-8H3.
What are the key properties of (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate?
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate has a molecular weight of 701.48 g/mol, XLogP of 10.06, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate is sourced from PubChem (CID 59428917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).