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

C15H17ClN2O4 — CID 168560884

IUPACmethyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C15H17ClN2O4/c1-9-3-4-12(11(16)7-9)17-13-10(15(21)22-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3
InChIKeyLCUNAOYQAUUZGY-UHFFFAOYSA-N
MW324.76 g/mol
LogP1.32
Rot. Bonds5

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

methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168560884) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168560884
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Namemethyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C15H17ClN2O4/c1-9-3-4-12(11(16)7-9)17-13-10(15(21)22-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3
InChIKeyLCUNAOYQAUUZGY-UHFFFAOYSA-N
XLogP1.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563800
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561049
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-[(5-chloro-1H-indazol-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564678
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564302
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-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168560884) is methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C)cc2Cl)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LCUNAOYQAUUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-9-3-4-12(11(16)7-9)17-13-10(15(21)22-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168560884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).