2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate

C24H33FO2Si — CID 159756160

IUPAC2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate
SMILESC[Si](C)(C)CCOC(=O)CC1(c2ccc(F)cc2)C2CC3CC4CC1C2(C3)C4
InChIInChI=1S/C24H33FO2Si/c1-28(2,3)9-8-27-22(26)15-24(18-4-6-19(25)7-5-18)20-11-16-10-17-12-21(24)23(20,13-16)14-17/h4-7,16-17,20-21H,8-15H2,1-3H3
InChIKeyNEHGODRISSWIKF-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.79
Rot. Bonds6

About 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate

2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate (PubChem CID 159756160) has the molecular formula C24H33FO2Si and a molecular weight of 400.61 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate
PubChem CID159756160
Molecular FormulaC24H33FO2Si
Molecular Weight400.61 g/mol
Exact Mass400.22
IUPAC Name2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate
SMILESC[Si](C)(C)CCOC(=O)CC1(c2ccc(F)cc2)C2CC3CC4CC1C2(C3)C4
InChIInChI=1S/C24H33FO2Si/c1-28(2,3)9-8-27-22(26)15-24(18-4-6-19(25)7-5-18)20-11-16-10-17-12-21(24)23(20,13-16)14-17/h4-7,16-17,20-21H,8-15H2,1-3H3
InChIKeyNEHGODRISSWIKF-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate (CID 159756160) is 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate is C[Si](C)(C)CCOC(=O)CC1(c2ccc(F)cc2)C2CC3CC4CC1C2(C3)C4.
What is the InChIKey of 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate?
The InChIKey is NEHGODRISSWIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO2Si/c1-28(2,3)9-8-27-22(26)15-24(18-4-6-19(25)7-5-18)20-11-16-10-17-12-21(24)23(20,13-16)14-17/h4-7,16-17,20-21H,8-15H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate?
2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate has a molecular weight of 400.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate is sourced from PubChem (CID 159756160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).