2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate

C42H44Cl3N3O9SSi — CID 140933671

IUPAC2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate
SMILESC[Si](C)(C)CCOC(=O)N(CCO)CCOc1ccc(-c2cccc(-c3cccc(COc4nc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3Cl)c2Cl)cc1
InChIInChI=1S/C42H44Cl3N3O9SSi/c1-58(52,53)33-21-28(23-46-24-33)26-56-40-31(25-50)22-37(43)41(47-40)57-27-30-7-5-9-35(38(30)44)36-10-6-8-34(39(36)45)29-11-13-32(14-12-29)54-18-16-48(15-17-49)42(51)55-19-20-59(2,3)4/h5-14,21-25,49H,15-20,26-27H2,1-4H3
InChIKeyNHSHLQGYUFIIDK-UHFFFAOYSA-N
MW901.34 g/mol
LogP9.29
Rot. Bonds19

About 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate

2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 140933671) has the molecular formula C42H44Cl3N3O9SSi and a molecular weight of 901.34 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate
PubChem CID140933671
Molecular FormulaC42H44Cl3N3O9SSi
Molecular Weight901.34 g/mol
Exact Mass899.16
IUPAC Name2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate
SMILESC[Si](C)(C)CCOC(=O)N(CCO)CCOc1ccc(-c2cccc(-c3cccc(COc4nc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3Cl)c2Cl)cc1
InChIInChI=1S/C42H44Cl3N3O9SSi/c1-58(52,53)33-21-28(23-46-24-33)26-56-40-31(25-50)22-37(43)41(47-40)57-27-30-7-5-9-35(38(30)44)36-10-6-8-34(39(36)45)29-11-13-32(14-12-29)54-18-16-48(15-17-49)42(51)55-19-20-59(2,3)4/h5-14,21-25,49H,15-20,26-27H2,1-4H3
InChIKeyNHSHLQGYUFIIDK-UHFFFAOYSA-N
XLogP9.29
TPSA154.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.34
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate (CID 140933671) is 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate is C[Si](C)(C)CCOC(=O)N(CCO)CCOc1ccc(-c2cccc(-c3cccc(COc4nc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3Cl)c2Cl)cc1.
What is the InChIKey of 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is NHSHLQGYUFIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl3N3O9SSi/c1-58(52,53)33-21-28(23-46-24-33)26-56-40-31(25-50)22-37(43)41(47-40)57-27-30-7-5-9-35(38(30)44)36-10-6-8-34(39(36)45)29-11-13-32(14-12-29)54-18-16-48(15-17-49)42(51)55-19-20-59(2,3)4/h5-14,21-25,49H,15-20,26-27H2,1-4H3.
What are the key properties of 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate?
2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 901.34 g/mol, XLogP of 9.29, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[2-[4-[2-chloro-3-[2-chloro-3-[[3-chloro-5-formyl-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxymethyl]phenyl]phenyl]phenoxy]ethyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 140933671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).