[4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate

C43H45F6NO9Si — CID 23524630

IUPAC[4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate
SMILESCOc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCOC(=O)N4CCC4[Si](OC)(OC)OC)c4ccc(C(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H45F6NO9Si/c1-28(51)29-8-12-31(13-9-29)40(2,25-7-27-58-39(53)50-26-24-37(50)60(55-4,56-5)57-6)32-16-22-36(23-17-32)59-38(52)30-10-14-33(15-11-30)41(42(44,45)46,43(47,48)49)34-18-20-35(54-3)21-19-34/h8-23,37H,7,24-27H2,1-6H3
InChIKeyGTDBTPIMKKGQML-UHFFFAOYSA-N
MW861.91 g/mol
LogP9.24
Rot. Bonds16

About [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate

[4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate (PubChem CID 23524630) has the molecular formula C43H45F6NO9Si and a molecular weight of 861.91 g/mol. Its IUPAC name is [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate
PubChem CID23524630
Molecular FormulaC43H45F6NO9Si
Molecular Weight861.91 g/mol
Exact Mass861.28
IUPAC Name[4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate
SMILESCOc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCOC(=O)N4CCC4[Si](OC)(OC)OC)c4ccc(C(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H45F6NO9Si/c1-28(51)29-8-12-31(13-9-29)40(2,25-7-27-58-39(53)50-26-24-37(50)60(55-4,56-5)57-6)32-16-22-36(23-17-32)59-38(52)30-10-14-33(15-11-30)41(42(44,45)46,43(47,48)49)34-18-20-35(54-3)21-19-34/h8-23,37H,7,24-27H2,1-6H3
InChIKeyGTDBTPIMKKGQML-UHFFFAOYSA-N
XLogP9.24
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.91
LogP ≤ 59.24
H-Bond Donors ≤ 50
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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Related Compounds

[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
[4-[2-(4-acetylphenyl)-5-(3-methoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate;[4-[2-(4-acetylphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 123422054
[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 20730190
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate?
The IUPAC name of [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate (CID 23524630) is [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate.
What is the SMILES notation for [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate?
The canonical SMILES for [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate is COc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCOC(=O)N4CCC4[Si](OC)(OC)OC)c4ccc(C(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate?
The InChIKey is GTDBTPIMKKGQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F6NO9Si/c1-28(51)29-8-12-31(13-9-29)40(2,25-7-27-58-39(53)50-26-24-37(50)60(55-4,56-5)57-6)32-16-22-36(23-17-32)59-38(52)30-10-14-33(15-11-30)41(42(44,45)46,43(47,48)49)34-18-20-35(54-3)21-19-34/h8-23,37H,7,24-27H2,1-6H3.
What are the key properties of [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate?
[4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate has a molecular weight of 861.91 g/mol, XLogP of 9.24, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylphenyl)-4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoyl]oxyphenyl]pentyl] 2-trimethoxysilylazetidine-1-carboxylate is sourced from PubChem (CID 23524630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).