[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate

C35H44F2O3Si — CID 153276887

About [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate

[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 153276887) has the molecular formula C35H44F2O3Si and a molecular weight of 578.82 g/mol. Its IUPAC name is [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 153276887
• Molecular Formula: C35H44F2O3Si
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.30
• IUPAC Name: [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)ccc1[Si](C)(C)CCCCCO
• InChI: InChI=1S/C35H44F2O3Si/c1-6-7-9-12-26-13-15-27(16-14-26)30-18-19-31(34(37)33(30)36)28-17-20-32(41(4,5)22-11-8-10-21-38)29(23-28)24-40-35(39)25(2)3/h13-20,23,38H,2,6-12,21-22,24H2,1,3-5H3
• InChIKey: PMGSQOGCTDKRJX-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate (CID 153276887) is [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)ccc1[Si](C)(C)CCCCCO.

What is the InChIKey of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is PMGSQOGCTDKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O3Si/c1-6-7-9-12-26-13-15-27(16-14-26)30-18-19-31(34(37)33(30)36)28-17-20-32(41(4,5)22-11-8-10-21-38)29(23-28)24-40-35(39)25(2)3/h13-20,23,38H,2,6-12,21-22,24H2,1,3-5H3.

What are the key properties of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?

[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 578.82 g/mol, XLogP of 8.73, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153276887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).