[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate

C40H40F4O5Si — CID 147052954

About [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate

[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 147052954) has the molecular formula C40H40F4O5Si and a molecular weight of 704.83 g/mol. Its IUPAC name is [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 147052954
• Molecular Formula: C40H40F4O5Si
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.26
• IUPAC Name: [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(-c4ccc([Si](C)(C)CCCC)cc4)c(F)c3F)c(F)c2F)cc(COC(=O)C(=C)C)c1O
• InChI: InChI=1S/C40H40F4O5Si/c1-8-9-18-50(6,7)29-12-10-25(11-13-29)30-14-16-32(36(43)34(30)41)33-17-15-31(35(42)37(33)44)26-19-27(21-48-39(46)23(2)3)38(45)28(20-26)22-49-40(47)24(4)5/h10-17,19-20,45H,2,4,8-9,18,21-22H2,1,3,5-7H3
• InChIKey: BBRIAVOMEKKBEN-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (CID 147052954) is [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(-c4ccc([Si](C)(C)CCCC)cc4)c(F)c3F)c(F)c2F)cc(COC(=O)C(=C)C)c1O.

What is the InChIKey of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is BBRIAVOMEKKBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4O5Si/c1-8-9-18-50(6,7)29-12-10-25(11-13-29)30-14-16-32(36(43)34(30)41)33-17-15-31(35(42)37(33)44)26-19-27(21-48-39(46)23(2)3)38(45)28(20-26)22-49-40(47)24(4)5/h10-17,19-20,45H,2,4,8-9,18,21-22H2,1,3,5-7H3.

What are the key properties of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 704.83 g/mol, XLogP of 9.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 147052954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).