2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile

C29H36N2O7Si — CID 10554749

About 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile

2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile (PubChem CID 10554749) has the molecular formula C29H36N2O7Si and a molecular weight of 552.70 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile
• PubChem CID: 10554749
• Molecular Formula: C29H36N2O7Si
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile
• SMILES: COc1c(NC=C2C(=O)OC(C)(C)OC2=O)cc(C(C#N)O[Si](C)(C)C(C)(C)C)cc1OCc1ccccc1
• InChI: InChI=1S/C29H36N2O7Si/c1-28(2,3)39(7,8)38-24(16-30)20-14-22(31-17-21-26(32)36-29(4,5)37-27(21)33)25(34-6)23(15-20)35-18-19-12-10-9-11-13-19/h9-15,17,24,31H,18H2,1-8H3
• InChIKey: HSIAGJYNCSPZIA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 116.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile (CID 10554749) is 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile is COc1c(NC=C2C(=O)OC(C)(C)OC2=O)cc(C(C#N)O[Si](C)(C)C(C)(C)C)cc1OCc1ccccc1.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile?

The InChIKey is HSIAGJYNCSPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7Si/c1-28(2,3)39(7,8)38-24(16-30)20-14-22(31-17-21-26(32)36-29(4,5)37-27(21)33)25(34-6)23(15-20)35-18-19-12-10-9-11-13-19/h9-15,17,24,31H,18H2,1-8H3.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile?

2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile has a molecular weight of 552.70 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methoxy-5-phenylmethoxyphenyl]acetonitrile is sourced from PubChem (CID 10554749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).