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

C40H42F2O5Si — CID 149270419

IUPAC[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(-c4ccc([Si](C)(C)CCCC)cc4)cc3)c(F)c2F)cc(COC(=O)C(=C)C)c1O
InChIInChI=1S/C40H42F2O5Si/c1-8-9-20-48(6,7)33-16-14-28(15-17-33)27-10-12-29(13-11-27)34-18-19-35(37(42)36(34)41)30-21-31(23-46-39(44)25(2)3)38(43)32(22-30)24-47-40(45)26(4)5/h10-19,21-22,43H,2,4,8-9,20,23-24H2,1,3,5-7H3
InChIKeyXQYSOFCXDBEKKI-UHFFFAOYSA-N
MW668.85 g/mol
LogP9.63
Rot. Bonds13

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

[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 149270419) has the molecular formula C40H42F2O5Si and a molecular weight of 668.85 g/mol. Its IUPAC name is [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-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]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID149270419
Molecular FormulaC40H42F2O5Si
Molecular Weight668.85 g/mol
Exact Mass668.28
IUPAC Name[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(-c4ccc([Si](C)(C)CCCC)cc4)cc3)c(F)c2F)cc(COC(=O)C(=C)C)c1O
InChIInChI=1S/C40H42F2O5Si/c1-8-9-20-48(6,7)33-16-14-28(15-17-33)27-10-12-29(13-11-27)34-18-19-35(37(42)36(34)41)30-21-31(23-46-39(44)25(2)3)38(43)32(22-30)24-47-40(45)26(4)5/h10-19,21-22,43H,2,4,8-9,20,23-24H2,1,3,5-7H3
InChIKeyXQYSOFCXDBEKKI-UHFFFAOYSA-N
XLogP9.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-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]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (CID 149270419) is [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-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]phenyl]-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]phenyl]-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)cc3)c(F)c2F)cc(COC(=O)C(=C)C)c1O.
What is the InChIKey of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is XQYSOFCXDBEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2O5Si/c1-8-9-20-48(6,7)33-16-14-28(15-17-33)27-10-12-29(13-11-27)34-18-19-35(37(42)36(34)41)30-21-31(23-46-39(44)25(2)3)38(43)32(22-30)24-47-40(45)26(4)5/h10-19,21-22,43H,2,4,8-9,20,23-24H2,1,3,5-7H3.
What are the key properties of [5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?
[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 668.85 g/mol, XLogP of 9.63, 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]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 149270419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).