3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide

C28H40N2O4Si2 — CID 67879756

About 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide

3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide (PubChem CID 67879756) has the molecular formula C28H40N2O4Si2 and a molecular weight of 524.81 g/mol. Its IUPAC name is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide
• PubChem CID: 67879756
• Molecular Formula: C28H40N2O4Si2
• Molecular Weight: 524.81 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(C(O)=C(C#N)C(=O)Nc2ccccc2)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H40N2O4Si2/c1-27(2,3)35(7,8)33-23-17-16-20(18-24(23)34-36(9,10)28(4,5)6)25(31)22(19-29)26(32)30-21-14-12-11-13-15-21/h11-18,31H,1-10H3,(H,30,32)
• InChIKey: BROUZSMXPRYKDQ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.81
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide?

The IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide (CID 67879756) is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide.

What is the SMILES notation for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide?

The canonical SMILES for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide is CC(C)(C)[Si](C)(C)Oc1ccc(C(O)=C(C#N)C(=O)Nc2ccccc2)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide?

The InChIKey is BROUZSMXPRYKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4Si2/c1-27(2,3)35(7,8)33-23-17-16-20(18-24(23)34-36(9,10)28(4,5)6)25(31)22(19-29)26(32)30-21-14-12-11-13-15-21/h11-18,31H,1-10H3,(H,30,32).

What are the key properties of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide?

3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide has a molecular weight of 524.81 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide is sourced from PubChem (CID 67879756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).