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

C32H44F2O3Si — CID 153276964

IUPAC3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC[Si](C)(C)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H44F2O3Si/c1-5-6-7-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-19-29(31(34)30(28)33)38(3,4)21-8-20-37-32(36)23(2)22-35/h14-19,24-25,35H,2,5-13,20-22H2,1,3-4H3
InChIKeyXNGYHEMSBJLWAU-UHFFFAOYSA-N
MW542.78 g/mol
LogP7.88
Rot. Bonds13

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

3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 153276964) has the molecular formula C32H44F2O3Si and a molecular weight of 542.78 g/mol. Its IUPAC name is 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID153276964
Molecular FormulaC32H44F2O3Si
Molecular Weight542.78 g/mol
Exact Mass542.30
IUPAC Name3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC[Si](C)(C)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H44F2O3Si/c1-5-6-7-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-19-29(31(34)30(28)33)38(3,4)21-8-20-37-32(36)23(2)22-35/h14-19,24-25,35H,2,5-13,20-22H2,1,3-4H3
InChIKeyXNGYHEMSBJLWAU-UHFFFAOYSA-N
XLogP7.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 57.88
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate (CID 153276964) is 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCC[Si](C)(C)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is XNGYHEMSBJLWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2O3Si/c1-5-6-7-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-19-29(31(34)30(28)33)38(3,4)21-8-20-37-32(36)23(2)22-35/h14-19,24-25,35H,2,5-13,20-22H2,1,3-4H3.
What are the key properties of 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate?
3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 542.78 g/mol, XLogP of 7.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 153276964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).