ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C14H14ClNO4 — CID 54737686

IUPACethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H14ClNO4/c1-2-20-14(19)11-8-16(13(18)12(11)17)7-9-3-5-10(15)6-4-9/h3-6,17H,2,7-8H2,1H3
InChIKeyZIZSXMHERGAUSN-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.06
Rot. Bonds4

About ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54737686) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54737686
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H14ClNO4/c1-2-20-14(19)11-8-16(13(18)12(11)17)7-9-3-5-10(15)6-4-9/h3-6,17H,2,7-8H2,1H3
InChIKeyZIZSXMHERGAUSN-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737684
ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 102340354
4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 54690070
ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate
CID 59806923
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 2-(4-chlorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102130026
ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
CID 67226513
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethyl 1-ethyl-4-hydroxy-7-methyl-2H-1,8-naphthyridine-3-carboxylate
CID 154283453
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54737686) is ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZIZSXMHERGAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-2-20-14(19)11-8-16(13(18)12(11)17)7-9-3-5-10(15)6-4-9/h3-6,17H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 295.72 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).