[4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate

C46H53F6NO9Si — CID 91146175

IUPAC[4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCCO[Si](CCCNC(=O)OCCCC(C)(c1ccc(OC(=O)c2ccc(C(c3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)c1ccc(C(C)=O)cc1)(OCC)OCC
InChIInChI=1S/C46H53F6NO9Si/c1-7-59-63(60-8-2,61-9-3)31-11-29-53-42(56)58-30-10-28-43(5,35-16-12-33(13-17-35)32(4)54)36-20-26-40(27-21-36)62-41(55)34-14-18-37(19-15-34)44(45(47,48)49,46(50,51)52)38-22-24-39(57-6)25-23-38/h12-27H,7-11,28-31H2,1-6H3,(H,53,56)
InChIKeyJDXDRSDLHKOMAY-UHFFFAOYSA-N
MW906.00 g/mol
LogP10.78
Rot. Bonds22

About [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate

[4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate (PubChem CID 91146175) has the molecular formula C46H53F6NO9Si and a molecular weight of 906.00 g/mol. Its IUPAC name is [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Name[4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
PubChem CID91146175
Molecular FormulaC46H53F6NO9Si
Molecular Weight906.00 g/mol
Exact Mass905.34
IUPAC Name[4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCCO[Si](CCCNC(=O)OCCCC(C)(c1ccc(OC(=O)c2ccc(C(c3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)c1ccc(C(C)=O)cc1)(OCC)OCC
InChIInChI=1S/C46H53F6NO9Si/c1-7-59-63(60-8-2,61-9-3)31-11-29-53-42(56)58-30-10-28-43(5,35-16-12-33(13-17-35)32(4)54)36-20-26-40(27-21-36)62-41(55)34-14-18-37(19-15-34)44(45(47,48)49,46(50,51)52)38-22-24-39(57-6)25-23-38/h12-27H,7-11,28-31H2,1-6H3,(H,53,56)
InChIKeyJDXDRSDLHKOMAY-UHFFFAOYSA-N
XLogP10.78
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.00
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
The IUPAC name of [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate (CID 91146175) is [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate.
What is the SMILES notation for [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
The canonical SMILES for [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate is CCO[Si](CCCNC(=O)OCCCC(C)(c1ccc(OC(=O)c2ccc(C(c3ccc(OC)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)c1ccc(C(C)=O)cc1)(OCC)OCC.
What is the InChIKey of [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
The InChIKey is JDXDRSDLHKOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F6NO9Si/c1-7-59-63(60-8-2,61-9-3)31-11-29-53-42(56)58-30-10-28-43(5,35-16-12-33(13-17-35)32(4)54)36-20-26-40(27-21-36)62-41(55)34-14-18-37(19-15-34)44(45(47,48)49,46(50,51)52)38-22-24-39(57-6)25-23-38/h12-27H,7-11,28-31H2,1-6H3,(H,53,56).
What are the key properties of [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
[4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate has a molecular weight of 906.00 g/mol, XLogP of 10.78, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetylphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 91146175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).