methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate

C29H43NO8Si — CID 139766244

About methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate

methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate (PubChem CID 139766244) has the molecular formula C29H43NO8Si and a molecular weight of 561.75 g/mol. Its IUPAC name is methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate
• PubChem CID: 139766244
• Molecular Formula: C29H43NO8Si
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.28
• IUPAC Name: methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate
• SMILES: CCO[Si](CCNC(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)c2ccccc12)(OCC)OCC
• InChI: InChI=1S/C29H43NO8Si/c1-5-36-39(37-6-2,38-7-3)23-20-30-29(32)35-22-13-9-8-12-21-34-27-18-16-24(17-19-28(31)33-4)25-14-10-11-15-26(25)27/h10-11,14-19H,5-9,12-13,20-23H2,1-4H3,(H,30,32)/b19-17+
• InChIKey: UGUUSSJDKOQSJF-HTXNQAPBSA-N
• XLogP: 5.74
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate (CID 139766244) is methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate is CCO[Si](CCNC(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)c2ccccc12)(OCC)OCC.

What is the InChIKey of methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate?

The InChIKey is UGUUSSJDKOQSJF-HTXNQAPBSA-N. The full InChI is InChI=1S/C29H43NO8Si/c1-5-36-39(37-6-2,38-7-3)23-20-30-29(32)35-22-13-9-8-12-21-34-27-18-16-24(17-19-28(31)33-4)25-14-10-11-15-26(25)27/h10-11,14-19H,5-9,12-13,20-23H2,1-4H3,(H,30,32)/b19-17+.

What are the key properties of methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate?

methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate has a molecular weight of 561.75 g/mol, XLogP of 5.74, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 139766244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).