[4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate

C31H45NO9Si — CID 23524619

IUPAC[4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate
SMILESCCO[Si](CCCNC(=O)OCCCC(C)(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)(OCC)OCC
InChIInChI=1S/C31H45NO9Si/c1-7-37-42(38-8-2,39-9-3)23-11-21-32-30(35)36-22-10-20-31(6,26-12-16-28(17-13-26)40-24(4)33)27-14-18-29(19-15-27)41-25(5)34/h12-19H,7-11,20-23H2,1-6H3,(H,32,35)
InChIKeyWWLPMABXJRUYAP-UHFFFAOYSA-N
MW603.79 g/mol
LogP5.79
Rot. Bonds18

About [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate

[4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate (PubChem CID 23524619) has the molecular formula C31H45NO9Si and a molecular weight of 603.79 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate
PubChem CID23524619
Molecular FormulaC31H45NO9Si
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Name[4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate
SMILESCCO[Si](CCCNC(=O)OCCCC(C)(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)(OCC)OCC
InChIInChI=1S/C31H45NO9Si/c1-7-37-42(38-8-2,39-9-3)23-11-21-32-30(35)36-22-10-20-31(6,26-12-16-28(17-13-26)40-24(4)33)27-14-18-29(19-15-27)41-25(5)34/h12-19H,7-11,20-23H2,1-6H3,(H,32,35)
InChIKeyWWLPMABXJRUYAP-UHFFFAOYSA-N
XLogP5.79
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.79
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-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate (CID 23524619) is [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate is CCO[Si](CCCNC(=O)OCCCC(C)(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)(OCC)OCC.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
The InChIKey is WWLPMABXJRUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO9Si/c1-7-37-42(38-8-2,39-9-3)23-11-21-32-30(35)36-22-10-20-31(6,26-12-16-28(17-13-26)40-24(4)33)27-14-18-29(19-15-27)41-25(5)34/h12-19H,7-11,20-23H2,1-6H3,(H,32,35).
What are the key properties of [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
[4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate has a molecular weight of 603.79 g/mol, XLogP of 5.79, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate is sourced from PubChem (CID 23524619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).