methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H20N2O6 — CID 168560924

IUPACmethyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H20N2O6/c1-22-12-5-4-10(8-13(12)23-2)17-14-11(16(21)24-3)9-18(6-7-19)15(14)20/h4-5,8,17,19H,6-7,9H2,1-3H3
InChIKeyUWABBMZTMRTERP-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.38
Rot. Bonds7

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

methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168560924) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168560924
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H20N2O6/c1-22-12-5-4-10(8-13(12)23-2)17-14-11(16(21)24-3)9-18(6-7-19)15(14)20/h4-5,8,17,19H,6-7,9H2,1-3H3
InChIKeyUWABBMZTMRTERP-UHFFFAOYSA-N
XLogP0.38
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562709
methyl 1-(2-hydroxyethyl)-4-[4-methoxy-3-(propanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565501
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-4-[3-methoxy-4-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563762
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-[3-fluoro-4-(3-methoxypropoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563719
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168560924) is methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UWABBMZTMRTERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-22-12-5-4-10(8-13(12)23-2)17-14-11(16(21)24-3)9-18(6-7-19)15(14)20/h4-5,8,17,19H,6-7,9H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168560924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).