2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate

C22H27BrClNO4Si — CID 68602979

IUPAC2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate
SMILESCOc1ccccc1N(C)C(=O)c1cc(Br)c(Cl)cc1CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C22H27BrClNO4Si/c1-25(19-8-6-7-9-20(19)28-2)22(27)16-14-17(23)18(24)12-15(16)13-21(26)29-10-11-30(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3
InChIKeyYDMPXPJHCJAZGK-UHFFFAOYSA-N
MW512.90 g/mol
LogP5.81
Rot. Bonds8

About 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate

2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate (PubChem CID 68602979) has the molecular formula C22H27BrClNO4Si and a molecular weight of 512.90 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate
PubChem CID68602979
Molecular FormulaC22H27BrClNO4Si
Molecular Weight512.90 g/mol
Exact Mass511.06
IUPAC Name2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate
SMILESCOc1ccccc1N(C)C(=O)c1cc(Br)c(Cl)cc1CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C22H27BrClNO4Si/c1-25(19-8-6-7-9-20(19)28-2)22(27)16-14-17(23)18(24)12-15(16)13-21(26)29-10-11-30(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3
InChIKeyYDMPXPJHCJAZGK-UHFFFAOYSA-N
XLogP5.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate (CID 68602979) is 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate is COc1ccccc1N(C)C(=O)c1cc(Br)c(Cl)cc1CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate?
The InChIKey is YDMPXPJHCJAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClNO4Si/c1-25(19-8-6-7-9-20(19)28-2)22(27)16-14-17(23)18(24)12-15(16)13-21(26)29-10-11-30(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3.
What are the key properties of 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate?
2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate has a molecular weight of 512.90 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[4-bromo-5-chloro-2-[(2-methoxyphenyl)-methylcarbamoyl]phenyl]acetate is sourced from PubChem (CID 68602979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).