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

C15H16F2N2O4 — CID 168561734

IUPACmethyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(F)F)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C15H16F2N2O4/c1-23-15(22)11-8-19(6-7-20)14(21)12(11)18-10-4-2-9(3-5-10)13(16)17/h2-5,13,18,20H,6-8H2,1H3
InChIKeyZEESUNHVQCMHHJ-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.30
Rot. Bonds6

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

methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561734) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561734
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Namemethyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(F)F)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C15H16F2N2O4/c1-23-15(22)11-8-19(6-7-20)14(21)12(11)18-10-4-2-9(3-5-10)13(16)17/h2-5,13,18,20H,6-8H2,1H3
InChIKeyZEESUNHVQCMHHJ-UHFFFAOYSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563593
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561734) is methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(F)F)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZEESUNHVQCMHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-23-15(22)11-8-19(6-7-20)14(21)12(11)18-10-4-2-9(3-5-10)13(16)17/h2-5,13,18,20H,6-8H2,1H3.
What are the key properties of methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).