[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

C84H96F6N2O16Si2 — CID 123422054

IUPAC[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
SMILESCO[SiH2]CCCNC(=O)OCCCC(C)(c1ccc(OC(=O)c2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1)c1ccc(C(C)=O)cc1.COc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCOC(=O)NCCC[Si](OC)(OC)OC)c4ccc(C(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H47F6NO9Si.C41H49NO7Si/c1-29(51)30-9-13-32(14-10-30)40(2,25-7-27-58-39(53)50-26-8-28-60(55-4,56-5)57-6)33-17-23-37(24-18-33)59-38(52)31-11-15-34(16-12-31)41(42(44,45)46,43(47,48)49)35-19-21-36(54-3)22-20-35;1-29(43)30-9-15-34(16-10-30)41(4,25-7-27-48-39(45)42-26-8-28-50-47-6)35-19-23-37(24-20-35)49-38(44)31-11-13-32(14-12-31)40(2,3)33-17-21-36(46-5)22-18-33/h9-24H,7-8,25-28H2,1-6H3,(H,50,53);9-24H,7-8,25-28,50H2,1-6H3,(H,42,45)
InChIKeyXTPZAJBXLWTVJP-UHFFFAOYSA-N
MW1559.85 g/mol
LogP17.40
Rot. Bonds36

About [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

[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 (PubChem CID 123422054) has the molecular formula C84H96F6N2O16Si2 and a molecular weight of 1559.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123422054
Molecular FormulaC84H96F6N2O16Si2
Molecular Weight1559.85 g/mol
Exact Mass1558.62
IUPAC Name[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
SMILESCO[SiH2]CCCNC(=O)OCCCC(C)(c1ccc(OC(=O)c2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1)c1ccc(C(C)=O)cc1.COc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCOC(=O)NCCC[Si](OC)(OC)OC)c4ccc(C(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H47F6NO9Si.C41H49NO7Si/c1-29(51)30-9-13-32(14-10-30)40(2,25-7-27-58-39(53)50-26-8-28-60(55-4,56-5)57-6)33-17-23-37(24-18-33)59-38(52)31-11-15-34(16-12-31)41(42(44,45)46,43(47,48)49)35-19-21-36(54-3)22-20-35;1-29(43)30-9-15-34(16-10-30)41(4,25-7-27-48-39(45)42-26-8-28-50-47-6)35-19-23-37(24-20-35)49-38(44)31-11-13-32(14-12-31)40(2,3)33-17-21-36(46-5)22-18-33/h9-24H,7-8,25-28H2,1-6H3,(H,50,53);9-24H,7-8,25-28,50H2,1-6H3,(H,42,45)
InChIKeyXTPZAJBXLWTVJP-UHFFFAOYSA-N
XLogP17.40
TPSA218.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.85
LogP ≤ 517.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[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 with MolForge

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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-(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
[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 20730190
[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 91379114
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
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[SiH2]CCCNC(=O)OCCCC(C)(c1ccc(OC(=O)c2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1)c1ccc(C(C)=O)cc1.COc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCOC(=O)NCCC[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-[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?
The InChIKey is XTPZAJBXLWTVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F6NO9Si.C41H49NO7Si/c1-29(51)30-9-13-32(14-10-30)40(2,25-7-27-58-39(53)50-26-8-28-60(55-4,56-5)57-6)33-17-23-37(24-18-33)59-38(52)31-11-15-34(16-12-31)41(42(44,45)46,43(47,48)49)35-19-21-36(54-3)22-20-35;1-29(43)30-9-15-34(16-10-30)41(4,25-7-27-48-39(45)42-26-8-28-50-47-6)35-19-23-37(24-20-35)49-38(44)31-11-13-32(14-12-31)40(2,3)33-17-21-36(46-5)22-18-33/h9-24H,7-8,25-28H2,1-6H3,(H,50,53);9-24H,7-8,25-28,50H2,1-6H3,(H,42,45).
What are the key properties of [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?
[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 has a molecular weight of 1559.85 g/mol, XLogP of 17.40, 36 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123422054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).