3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate

C32H38F2O3Si — CID 153276942

IUPAC3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC[Si](C)(C)c1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C32H38F2O3Si/c1-5-6-7-9-24-10-12-25(13-11-24)28-18-19-29(31(34)30(28)33)26-14-16-27(17-15-26)38(3,4)21-8-20-37-32(36)23(2)22-35/h10-19,35H,2,5-9,20-22H2,1,3-4H3
InChIKeyQPCRCVDPKTYXJW-UHFFFAOYSA-N
MW536.74 g/mol
LogP7.43
Rot. Bonds13

About 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate

3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 153276942) has the molecular formula C32H38F2O3Si and a molecular weight of 536.74 g/mol. Its IUPAC name is 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID153276942
Molecular FormulaC32H38F2O3Si
Molecular Weight536.74 g/mol
Exact Mass536.26
IUPAC Name3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC[Si](C)(C)c1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C32H38F2O3Si/c1-5-6-7-9-24-10-12-25(13-11-24)28-18-19-29(31(34)30(28)33)26-14-16-27(17-15-26)38(3,4)21-8-20-37-32(36)23(2)22-35/h10-19,35H,2,5-9,20-22H2,1,3-4H3
InChIKeyQPCRCVDPKTYXJW-UHFFFAOYSA-N
XLogP7.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 57.43
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

3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276964
[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277038
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276887
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
[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
[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
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134244745
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate (CID 153276942) is 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCC[Si](C)(C)c1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)cc1.
What is the InChIKey of 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is QPCRCVDPKTYXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2O3Si/c1-5-6-7-9-24-10-12-25(13-11-24)28-18-19-29(31(34)30(28)33)26-14-16-27(17-15-26)38(3,4)21-8-20-37-32(36)23(2)22-35/h10-19,35H,2,5-9,20-22H2,1,3-4H3.
What are the key properties of 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 536.74 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 153276942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).