3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile

C52H58N2O4Si — CID 158824847

About 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile

3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile (PubChem CID 158824847) has the molecular formula C52H58N2O4Si and a molecular weight of 803.13 g/mol. Its IUPAC name is 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
• PubChem CID: 158824847
• Molecular Formula: C52H58N2O4Si
• Molecular Weight: 803.13 g/mol
• Exact Mass: 802.42
• IUPAC Name: 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
• SMILES: C=C(c1ccc(CO[Si](C(C)C)(C(C)C)C(C)C)cc1)c1cccc(C#N)c1.C=C(c1ccc(COc2ccc(C(C)=O)c(O)c2CCC)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C27H25NO3.C25H33NOSi/c1-4-6-25-26(14-13-24(19(3)29)27(25)30)31-17-20-9-11-22(12-10-20)18(2)23-8-5-7-21(15-23)16-28;1-18(2)28(19(3)4,20(5)6)27-17-22-11-13-24(14-12-22)21(7)25-10-8-9-23(15-25)16-26/h5,7-15,30H,2,4,6,17H2,1,3H3;8-15,18-20H,7,17H2,1-6H3
• InChIKey: IWIDHDSUQKEZAK-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.13
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile?

The IUPAC name of 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile (CID 158824847) is 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile.

What is the SMILES notation for 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile?

The canonical SMILES for 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile is C=C(c1ccc(CO[Si](C(C)C)(C(C)C)C(C)C)cc1)c1cccc(C#N)c1.C=C(c1ccc(COc2ccc(C(C)=O)c(O)c2CCC)cc1)c1cccc(C#N)c1.

What is the InChIKey of 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile?

The InChIKey is IWIDHDSUQKEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3.C25H33NOSi/c1-4-6-25-26(14-13-24(19(3)29)27(25)30)31-17-20-9-11-22(12-10-20)18(2)23-8-5-7-21(15-23)16-28;1-18(2)28(19(3)4,20(5)6)27-17-22-11-13-24(14-12-22)21(7)25-10-8-9-23(15-25)16-26/h5,7-15,30H,2,4,6,17H2,1,3H3;8-15,18-20H,7,17H2,1-6H3.

What are the key properties of 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile?

3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile has a molecular weight of 803.13 g/mol, XLogP of 13.37, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 158824847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).