methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate

C32H46FNO8Si — CID 54289815

About methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate

methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate (PubChem CID 54289815) has the molecular formula C32H46FNO8Si and a molecular weight of 619.80 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
• PubChem CID: 54289815
• Molecular Formula: C32H46FNO8Si
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.30
• IUPAC Name: methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
• SMILES: CCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(C=CC(=O)OC)c(F)c2)cc1)(OCC)OCC
• InChI: InChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-29-18-15-26(16-19-29)28-14-13-27(30(33)25-28)17-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36)
• InChIKey: RWRVOEGIPPQSIZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	6.78
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 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?

The IUPAC name of methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate (CID 54289815) is methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate is CCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(C=CC(=O)OC)c(F)c2)cc1)(OCC)OCC.

What is the InChIKey of methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?

The InChIKey is RWRVOEGIPPQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-29-18-15-26(16-19-29)28-14-13-27(30(33)25-28)17-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36).

What are the key properties of methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?

methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate has a molecular weight of 619.80 g/mol, XLogP of 6.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54289815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).