methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate

C30H36ClNO5SSi — CID 144931639

About methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate

methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate (PubChem CID 144931639) has the molecular formula C30H36ClNO5SSi and a molecular weight of 586.23 g/mol. Its IUPAC name is methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
• PubChem CID: 144931639
• Molecular Formula: C30H36ClNO5SSi
• Molecular Weight: 586.23 g/mol
• Exact Mass: 585.18
• IUPAC Name: methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
• SMILES: COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C)-c1ccccc1CN2S(C)(=O)=O
• InChI: InChI=1S/C30H36ClNO5SSi/c1-19-25(17-27(33)36-3)28(24-13-12-22(31)16-26(24)37-14-15-39(5,6)7)20(2)29-23-11-9-8-10-21(23)18-32(30(19)29)38(4,34)35/h8-13,16H,14-15,17-18H2,1-7H3
• InChIKey: GIESYDSTCJDIHI-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.23
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate (CID 144931639) is methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate is COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C)-c1ccccc1CN2S(C)(=O)=O.

What is the InChIKey of methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?

The InChIKey is GIESYDSTCJDIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO5SSi/c1-19-25(17-27(33)36-3)28(24-13-12-22(31)16-26(24)37-14-15-39(5,6)7)20(2)29-23-11-9-8-10-21(23)18-32(30(19)29)38(4,34)35/h8-13,16H,14-15,17-18H2,1-7H3.

What are the key properties of methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?

methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate has a molecular weight of 586.23 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate is sourced from PubChem (CID 144931639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).