3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one

C48H55F2NO5Si — CID 69256107

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCCCOCc2ccccc2)cc1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C48H55F2NO5Si/c1-48(2,3)57(4,5)56-44(37-18-20-38(49)21-19-37)29-28-43-46(51(47(43)52)40-24-22-39(50)23-25-40)42-27-26-41(32-45(42)55-34-36-16-10-7-11-17-36)54-31-13-12-30-53-33-35-14-8-6-9-15-35/h6-11,14-27,32,43-44,46H,12-13,28-31,33-34H2,1-5H3
InChIKeyIQQPVEUWHMECTQ-UHFFFAOYSA-N
MW792.05 g/mol
LogP12.17
Rot. Bonds19

About 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one

3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one (PubChem CID 69256107) has the molecular formula C48H55F2NO5Si and a molecular weight of 792.05 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one
PubChem CID69256107
Molecular FormulaC48H55F2NO5Si
Molecular Weight792.05 g/mol
Exact Mass791.38
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCCCOCc2ccccc2)cc1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C48H55F2NO5Si/c1-48(2,3)57(4,5)56-44(37-18-20-38(49)21-19-37)29-28-43-46(51(47(43)52)40-24-22-39(50)23-25-40)42-27-26-41(32-45(42)55-34-36-16-10-7-11-17-36)54-31-13-12-30-53-33-35-14-8-6-9-15-35/h6-11,14-27,32,43-44,46H,12-13,28-31,33-34H2,1-5H3
InChIKeyIQQPVEUWHMECTQ-UHFFFAOYSA-N
XLogP12.17
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.05
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one (CID 69256107) is 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one is CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCCCOCc2ccccc2)cc1OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one?
The InChIKey is IQQPVEUWHMECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F2NO5Si/c1-48(2,3)57(4,5)56-44(37-18-20-38(49)21-19-37)29-28-43-46(51(47(43)52)40-24-22-39(50)23-25-40)42-27-26-41(32-45(42)55-34-36-16-10-7-11-17-36)54-31-13-12-30-53-33-35-14-8-6-9-15-35/h6-11,14-27,32,43-44,46H,12-13,28-31,33-34H2,1-5H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one?
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one has a molecular weight of 792.05 g/mol, XLogP of 12.17, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one is sourced from PubChem (CID 69256107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).