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

C35H42F2O3Si — CID 153277144

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

[5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate (PubChem CID 153277144) has the molecular formula C35H42F2O3Si and a molecular weight of 576.80 g/mol. Its IUPAC name is [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 153277144
• Molecular Formula: C35H42F2O3Si
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.29
• IUPAC Name: [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C4CCC([Si](C)(C)CCCC)CC4)cc3)c(F)c2F)ccc1O
• InChI: InChI=1S/C35H42F2O3Si/c1-6-7-20-41(4,5)29-15-12-25(13-16-29)24-8-10-26(11-9-24)30-17-18-31(34(37)33(30)36)27-14-19-32(38)28(21-27)22-40-35(39)23(2)3/h8-11,14,17-19,21,25,29,38H,2,6-7,12-13,15-16,20,22H2,1,3-5H3
• InChIKey: WPYWGQQJEPNNEF-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate (CID 153277144) is [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate.

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

The canonical SMILES for [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C4CCC([Si](C)(C)CCCC)CC4)cc3)c(F)c2F)ccc1O.

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

The InChIKey is WPYWGQQJEPNNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2O3Si/c1-6-7-20-41(4,5)29-15-12-25(13-16-29)24-8-10-26(11-9-24)30-17-18-31(34(37)33(30)36)27-14-19-32(38)28(21-27)22-40-35(39)23(2)3/h8-11,14,17-19,21,25,29,38H,2,6-7,12-13,15-16,20,22H2,1,3-5H3.

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

[5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 576.80 g/mol, XLogP of 10.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).