methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H19FN2O5 — CID 168565328

IUPACmethyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(F)c(C)c2OC)C(=O)N(CCO)C1
InChIInChI=1S/C16H19FN2O5/c1-9-11(17)4-5-12(14(9)23-2)18-13-10(16(22)24-3)8-19(6-7-20)15(13)21/h4-5,18,20H,6-8H2,1-3H3
InChIKeyLQTLXFHMZIZTBK-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.82
Rot. Bonds6

About methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565328) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565328
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(F)c(C)c2OC)C(=O)N(CCO)C1
InChIInChI=1S/C16H19FN2O5/c1-9-11(17)4-5-12(14(9)23-2)18-13-10(16(22)24-3)8-19(6-7-20)15(13)21/h4-5,18,20H,6-8H2,1-3H3
InChIKeyLQTLXFHMZIZTBK-UHFFFAOYSA-N
XLogP0.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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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-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
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
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 4-(5-ethoxycarbonyl-2-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562664
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565328) is methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(F)c(C)c2OC)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LQTLXFHMZIZTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-9-11(17)4-5-12(14(9)23-2)18-13-10(16(22)24-3)8-19(6-7-20)15(13)21/h4-5,18,20H,6-8H2,1-3H3.
What are the key properties of methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).