[4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate

C27H39NO8Si — CID 23524625

IUPAC[4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(C)(CCCOC(=O)NCCC[Si](OC)(OC)OC)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C27H39NO8Si/c1-21(29)36-25-15-11-23(12-16-25)27(2,22-9-13-24(31-3)14-10-22)17-7-19-35-26(30)28-18-8-20-37(32-4,33-5)34-6/h9-16H,7-8,17-20H2,1-6H3,(H,28,30)
InChIKeyPMWPJLXFGQMQDR-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.70
Rot. Bonds15

About [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate

[4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate (PubChem CID 23524625) has the molecular formula C27H39NO8Si and a molecular weight of 533.69 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate
PubChem CID23524625
Molecular FormulaC27H39NO8Si
Molecular Weight533.69 g/mol
Exact Mass533.24
IUPAC Name[4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(C)(CCCOC(=O)NCCC[Si](OC)(OC)OC)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C27H39NO8Si/c1-21(29)36-25-15-11-23(12-16-25)27(2,22-9-13-24(31-3)14-10-22)17-7-19-35-26(30)28-18-8-20-37(32-4,33-5)34-6/h9-16H,7-8,17-20H2,1-6H3,(H,28,30)
InChIKeyPMWPJLXFGQMQDR-UHFFFAOYSA-N
XLogP4.70
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate (CID 23524625) is [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate is COc1ccc(C(C)(CCCOC(=O)NCCC[Si](OC)(OC)OC)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
The InChIKey is PMWPJLXFGQMQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO8Si/c1-21(29)36-25-15-11-23(12-16-25)27(2,22-9-13-24(31-3)14-10-22)17-7-19-35-26(30)28-18-8-20-37(32-4,33-5)34-6/h9-16H,7-8,17-20H2,1-6H3,(H,28,30).
What are the key properties of [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate?
[4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate has a molecular weight of 533.69 g/mol, XLogP of 4.70, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] acetate is sourced from PubChem (CID 23524625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).