methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C17H21BrN2O4 — CID 168561536

IUPACmethyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(C)cc(C)c(Br)c2C)C(=O)N(CCO)C1
InChIInChI=1S/C17H21BrN2O4/c1-9-7-10(2)14(11(3)13(9)18)19-15-12(17(23)24-4)8-20(5-6-21)16(15)22/h7,19,21H,5-6,8H2,1-4H3
InChIKeyOEYKCWFMEDWUIC-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.05
Rot. Bonds5

About methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561536) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561536
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Namemethyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(C)cc(C)c(Br)c2C)C(=O)N(CCO)C1
InChIInChI=1S/C17H21BrN2O4/c1-9-7-10(2)14(11(3)13(9)18)19-15-12(17(23)24-4)8-20(5-6-21)16(15)22/h7,19,21H,5-6,8H2,1-4H3
InChIKeyOEYKCWFMEDWUIC-UHFFFAOYSA-N
XLogP2.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561454
methyl 4-(2,6-dibromo-4-propan-2-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564879
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562278
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2,3-dimethyl-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562084
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561536) is methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(C)cc(C)c(Br)c2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is OEYKCWFMEDWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-9-7-10(2)14(11(3)13(9)18)19-15-12(17(23)24-4)8-20(5-6-21)16(15)22/h7,19,21H,5-6,8H2,1-4H3.
What are the key properties of methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).