3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one

C38H45FNO6PSi — CID 91237467

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)c1cccc(-c2ccc(C3C(CCC(O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(O)c2)c1
InChIInChI=1S/C38H45FNO6PSi/c1-38(2,3)48(6,7)46-35(26-16-19-29(39)20-17-26)23-22-33-36(40(37(33)42)30-13-9-8-10-14-30)32-21-18-28(25-34(32)41)27-12-11-15-31(24-27)47(43,44-4)45-5/h8-21,24-25,33,35-36,41H,22-23H2,1-7H3
InChIKeyUBAAWAGGRBZXSL-UHFFFAOYSA-N
MW689.84 g/mol
LogP9.56
Rot. Bonds12

About 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one

3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one (PubChem CID 91237467) has the molecular formula C38H45FNO6PSi and a molecular weight of 689.84 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one
PubChem CID91237467
Molecular FormulaC38H45FNO6PSi
Molecular Weight689.84 g/mol
Exact Mass689.27
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)c1cccc(-c2ccc(C3C(CCC(O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(O)c2)c1
InChIInChI=1S/C38H45FNO6PSi/c1-38(2,3)48(6,7)46-35(26-16-19-29(39)20-17-26)23-22-33-36(40(37(33)42)30-13-9-8-10-14-30)32-21-18-28(25-34(32)41)27-12-11-15-31(24-27)47(43,44-4)45-5/h8-21,24-25,33,35-36,41H,22-23H2,1-7H3
InChIKeyUBAAWAGGRBZXSL-UHFFFAOYSA-N
XLogP9.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one (CID 91237467) is 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one is COP(=O)(OC)c1cccc(-c2ccc(C3C(CCC(O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(O)c2)c1.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The InChIKey is UBAAWAGGRBZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FNO6PSi/c1-38(2,3)48(6,7)46-35(26-16-19-29(39)20-17-26)23-22-33-36(40(37(33)42)30-13-9-8-10-14-30)32-21-18-28(25-34(32)41)27-12-11-15-31(24-27)47(43,44-4)45-5/h8-21,24-25,33,35-36,41H,22-23H2,1-7H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one?
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one has a molecular weight of 689.84 g/mol, XLogP of 9.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 91237467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).