8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate

C33H51NO8Si — CID 91062733

IUPAC8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC3CO3)cc2)cc1)(OCC)OCC
InChIInChI=1S/C33H51NO8Si/c1-4-40-43(41-5-2,42-6-3)25-13-22-34-33(35)37-24-12-10-8-7-9-11-23-36-30-18-14-28(15-19-30)29-16-20-31(21-17-29)38-26-32-27-39-32/h14-21,32H,4-13,22-27H2,1-3H3,(H,34,35)
InChIKeyACVDTWQMRBFQFM-UHFFFAOYSA-N
MW617.86 g/mol
LogP7.02
Rot. Bonds24

About 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate

8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 91062733) has the molecular formula C33H51NO8Si and a molecular weight of 617.86 g/mol. Its IUPAC name is 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID91062733
Molecular FormulaC33H51NO8Si
Molecular Weight617.86 g/mol
Exact Mass617.34
IUPAC Name8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC3CO3)cc2)cc1)(OCC)OCC
InChIInChI=1S/C33H51NO8Si/c1-4-40-43(41-5-2,42-6-3)25-13-22-34-33(35)37-24-12-10-8-7-9-11-23-36-30-18-14-28(15-19-30)29-16-20-31(21-17-29)38-26-32-27-39-32/h14-21,32H,4-13,22-27H2,1-3H3,(H,34,35)
InChIKeyACVDTWQMRBFQFM-UHFFFAOYSA-N
XLogP7.02
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.86
LogP ≤ 57.02
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate (CID 91062733) is 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC3CO3)cc2)cc1)(OCC)OCC.
What is the InChIKey of 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is ACVDTWQMRBFQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO8Si/c1-4-40-43(41-5-2,42-6-3)25-13-22-34-33(35)37-24-12-10-8-7-9-11-23-36-30-18-14-28(15-19-30)29-16-20-31(21-17-29)38-26-32-27-39-32/h14-21,32H,4-13,22-27H2,1-3H3,(H,34,35).
What are the key properties of 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 617.86 g/mol, XLogP of 7.02, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 91062733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).