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

C27H38O3Si — CID 153277071

IUPAC[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1[Si](C)(C)CCCO
InChIInChI=1S/C27H38O3Si/c1-6-7-8-10-22-11-13-23(14-12-22)24-15-16-26(31(4,5)18-9-17-28)25(19-24)20-30-27(29)21(2)3/h11-16,19,28H,2,6-10,17-18,20H2,1,3-5H3
InChIKeyVKLKLHFJKJWGMO-UHFFFAOYSA-N
MW438.68 g/mol
LogP6.00
Rot. Bonds12

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

[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 153277071) has the molecular formula C27H38O3Si and a molecular weight of 438.68 g/mol. Its IUPAC name is [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID153277071
Molecular FormulaC27H38O3Si
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Name[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1[Si](C)(C)CCCO
InChIInChI=1S/C27H38O3Si/c1-6-7-8-10-22-11-13-23(14-12-22)24-15-16-26(31(4,5)18-9-17-28)25(19-24)20-30-27(29)21(2)3/h11-16,19,28H,2,6-10,17-18,20H2,1,3-5H3
InChIKeyVKLKLHFJKJWGMO-UHFFFAOYSA-N
XLogP6.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276887
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153277125
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277038
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331

Frequently Asked Questions

What is the IUPAC name of [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate (CID 153277071) is [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1[Si](C)(C)CCCO.
What is the InChIKey of [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is VKLKLHFJKJWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3Si/c1-6-7-8-10-22-11-13-23(14-12-22)24-15-16-26(31(4,5)18-9-17-28)25(19-24)20-30-27(29)21(2)3/h11-16,19,28H,2,6-10,17-18,20H2,1,3-5H3.
What are the key properties of [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 438.68 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153277071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).