[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

C43H51NO11Si — CID 91379114

IUPAC[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCOc1ccc(C(C)(CCCOC(=O)NCCC[Si](O)(O)O)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C43H51NO11Si/c1-31(45)53-37-21-13-34(14-22-37)43(26-5-4-6-27-43)35-15-23-39(24-16-35)55-41(47)54-38-19-11-33(12-20-38)42(2,32-9-17-36(51-3)18-10-32)25-7-29-52-40(46)44-28-8-30-56(48,49)50/h9-24,48-50H,4-8,25-30H2,1-3H3,(H,44,46)
InChIKeyUTTUXZFHIZJBMK-UHFFFAOYSA-N
MW785.96 g/mol
LogP7.57
Rot. Bonds16

About [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (PubChem CID 91379114) has the molecular formula C43H51NO11Si and a molecular weight of 785.96 g/mol. Its IUPAC name is [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
PubChem CID91379114
Molecular FormulaC43H51NO11Si
Molecular Weight785.96 g/mol
Exact Mass785.32
IUPAC Name[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCOc1ccc(C(C)(CCCOC(=O)NCCC[Si](O)(O)O)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C43H51NO11Si/c1-31(45)53-37-21-13-34(14-22-37)43(26-5-4-6-27-43)35-15-23-39(24-16-35)55-41(47)54-38-19-11-33(12-20-38)42(2,32-9-17-36(51-3)18-10-32)25-7-29-52-40(46)44-28-8-30-56(48,49)50/h9-24,48-50H,4-8,25-30H2,1-3H3,(H,44,46)
InChIKeyUTTUXZFHIZJBMK-UHFFFAOYSA-N
XLogP7.57
TPSA170.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.96
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (CID 91379114) is [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is COc1ccc(C(C)(CCCOC(=O)NCCC[Si](O)(O)O)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The InChIKey is UTTUXZFHIZJBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51NO11Si/c1-31(45)53-37-21-13-34(14-22-37)43(26-5-4-6-27-43)35-15-23-39(24-16-35)55-41(47)54-38-19-11-33(12-20-38)42(2,32-9-17-36(51-3)18-10-32)25-7-29-52-40(46)44-28-8-30-56(48,49)50/h9-24,48-50H,4-8,25-30H2,1-3H3,(H,44,46).
What are the key properties of [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate has a molecular weight of 785.96 g/mol, XLogP of 7.57, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is sourced from PubChem (CID 91379114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).