(2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate

C26H28Cl3N3O6Si — CID 176886571

IUPAC(2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(C(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc21
InChIInChI=1S/C26H28Cl3N3O6Si/c1-30-21-11-15(25(35)38-23-17(28)12-16(27)13-18(23)29)5-6-19(21)32(26(30)36)20-7-8-22(33)31(24(20)34)14-37-9-10-39(2,3)4/h5-6,11-13,20H,7-10,14H2,1-4H3
InChIKeyMBHBRYCQKFDEHI-UHFFFAOYSA-N
MW612.97 g/mol
LogP5.52
Rot. Bonds8

About (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate

(2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate (PubChem CID 176886571) has the molecular formula C26H28Cl3N3O6Si and a molecular weight of 612.97 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate
PubChem CID176886571
Molecular FormulaC26H28Cl3N3O6Si
Molecular Weight612.97 g/mol
Exact Mass611.08
IUPAC Name(2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(C(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc21
InChIInChI=1S/C26H28Cl3N3O6Si/c1-30-21-11-15(25(35)38-23-17(28)12-16(27)13-18(23)29)5-6-19(21)32(26(30)36)20-7-8-22(33)31(24(20)34)14-37-9-10-39(2,3)4/h5-6,11-13,20H,7-10,14H2,1-4H3
InChIKeyMBHBRYCQKFDEHI-UHFFFAOYSA-N
XLogP5.52
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate (CID 176886571) is (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate is Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(C(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc21.
What is the InChIKey of (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate?
The InChIKey is MBHBRYCQKFDEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N3O6Si/c1-30-21-11-15(25(35)38-23-17(28)12-16(27)13-18(23)29)5-6-19(21)32(26(30)36)20-7-8-22(33)31(24(20)34)14-37-9-10-39(2,3)4/h5-6,11-13,20H,7-10,14H2,1-4H3.
What are the key properties of (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate?
(2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate has a molecular weight of 612.97 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 176886571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).