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

C30H36ClNO5SSi — CID 144931639

IUPACmethyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C)-c1ccccc1CN2S(C)(=O)=O
InChIInChI=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
InChIKeyGIESYDSTCJDIHI-UHFFFAOYSA-N
MW586.23 g/mol
LogP7.00
Rot. Bonds8

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 Namemethyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
PubChem CID144931639
Molecular FormulaC30H36ClNO5SSi
Molecular Weight586.23 g/mol
Exact Mass585.18
IUPAC Namemethyl 2-[2-[4-chloro-2-(2-trimethylsilylethoxy)phenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCC[Si](C)(C)C)-c1ccccc1CN2S(C)(=O)=O
InChIInChI=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
InChIKeyGIESYDSTCJDIHI-UHFFFAOYSA-N
XLogP7.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.23
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).