[4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate

C38H39F2NO4Si — CID 67991560

About [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate

[4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate (PubChem CID 67991560) has the molecular formula C38H39F2NO4Si and a molecular weight of 639.82 g/mol. Its IUPAC name is [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate
• PubChem CID: 67991560
• Molecular Formula: C38H39F2NO4Si
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.26
• IUPAC Name: [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate
• SMILES: CC(C)(CC/C(=C\C[C@H]1C(=O)N(c2ccc(F)cc2)C1c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(F)cc1)[Si](C)(C)O
• InChI: InChI=1S/C38H39F2NO4Si/c1-38(2,46(3,4)44)25-24-27(26-10-15-30(39)16-11-26)14-23-34-35(41(36(34)42)32-19-17-31(40)18-20-32)28-12-21-33(22-13-28)45-37(43)29-8-6-5-7-9-29/h5-22,34-35,44H,23-25H2,1-4H3/b27-14+/t34-,35?/m1/s1
• InChIKey: PZJSWQQSZQCDCG-ZQKZTWKISA-N
• XLogP: 9.12
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate?

The IUPAC name of [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate (CID 67991560) is [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate.

What is the SMILES notation for [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate?

The canonical SMILES for [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate is CC(C)(CC/C(=C\C[C@H]1C(=O)N(c2ccc(F)cc2)C1c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(F)cc1)[Si](C)(C)O.

What is the InChIKey of [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate?

The InChIKey is PZJSWQQSZQCDCG-ZQKZTWKISA-N. The full InChI is InChI=1S/C38H39F2NO4Si/c1-38(2,46(3,4)44)25-24-27(26-10-15-30(39)16-11-26)14-23-34-35(41(36(34)42)32-19-17-31(40)18-20-32)28-12-21-33(22-13-28)45-37(43)29-8-6-5-7-9-29/h5-22,34-35,44H,23-25H2,1-4H3/b27-14+/t34-,35?/m1/s1.

What are the key properties of [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate?

[4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate has a molecular weight of 639.82 g/mol, XLogP of 9.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)-6-[hydroxy(dimethyl)silyl]-6-methylhept-2-enyl]-4-oxoazetidin-2-yl]phenyl] benzoate is sourced from PubChem (CID 67991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).