4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one

C30H34BrFINO2Si — CID 68861132

IUPAC4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(I)cc2)C1c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H34BrFINO2Si/c1-30(2,3)37(4,5)36-27(20-8-12-23(32)13-9-20)19-18-26-28(21-6-10-22(31)11-7-21)34(29(26)35)25-16-14-24(33)15-17-25/h6-17,26-28H,18-19H2,1-5H3
InChIKeyBUBUBQYXDUFOSE-UHFFFAOYSA-N
MW694.50 g/mol
LogP9.44
Rot. Bonds8

About 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one

4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one (PubChem CID 68861132) has the molecular formula C30H34BrFINO2Si and a molecular weight of 694.50 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one
PubChem CID68861132
Molecular FormulaC30H34BrFINO2Si
Molecular Weight694.50 g/mol
Exact Mass693.06
IUPAC Name4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(I)cc2)C1c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H34BrFINO2Si/c1-30(2,3)37(4,5)36-27(20-8-12-23(32)13-9-20)19-18-26-28(21-6-10-22(31)11-7-21)34(29(26)35)25-16-14-24(33)15-17-25/h6-17,26-28H,18-19H2,1-5H3
InChIKeyBUBUBQYXDUFOSE-UHFFFAOYSA-N
XLogP9.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.50
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one?
The IUPAC name of 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one (CID 68861132) is 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one?
The canonical SMILES for 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one is CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(I)cc2)C1c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one?
The InChIKey is BUBUBQYXDUFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrFINO2Si/c1-30(2,3)37(4,5)36-27(20-8-12-23(32)13-9-20)19-18-26-28(21-6-10-22(31)11-7-21)34(29(26)35)25-16-14-24(33)15-17-25/h6-17,26-28H,18-19H2,1-5H3.
What are the key properties of 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one?
4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one has a molecular weight of 694.50 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-iodophenyl)azetidin-2-one is sourced from PubChem (CID 68861132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).