methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C19H22F2N2O4Si — CID 168562621

IUPACmethyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C#C[Si](C)(C)C)c(F)c2F)C(=O)N(CCO)C1
InChIInChI=1S/C19H22F2N2O4Si/c1-27-19(26)13-11-23(8-9-24)18(25)17(13)22-14-6-5-12(15(20)16(14)21)7-10-28(2,3)4/h5-6,22,24H,8-9,11H2,1-4H3
InChIKeyQJJZKDIACDTIOA-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.87
Rot. Bonds5

About methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562621) has the molecular formula C19H22F2N2O4Si and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562621
Molecular FormulaC19H22F2N2O4Si
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Namemethyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C#C[Si](C)(C)C)c(F)c2F)C(=O)N(CCO)C1
InChIInChI=1S/C19H22F2N2O4Si/c1-27-19(26)13-11-23(8-9-24)18(25)17(13)22-14-6-5-12(15(20)16(14)21)7-10-28(2,3)4/h5-6,22,24H,8-9,11H2,1-4H3
InChIKeyQJJZKDIACDTIOA-UHFFFAOYSA-N
XLogP1.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(2-cyano-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561154
methyl 4-[2-(ethylamino)-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562527
methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565328
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 4-[3-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562445
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562621) is methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C#C[Si](C)(C)C)c(F)c2F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is QJJZKDIACDTIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4Si/c1-27-19(26)13-11-23(8-9-24)18(25)17(13)22-14-6-5-12(15(20)16(14)21)7-10-28(2,3)4/h5-6,22,24H,8-9,11H2,1-4H3.
What are the key properties of methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).