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

C14H13Cl2NO4 — CID 54737683

IUPACethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H13Cl2NO4/c1-2-21-14(20)9-7-17(13(19)12(9)18)6-8-3-4-10(15)11(16)5-8/h3-5,18H,2,6-7H2,1H3
InChIKeyUSFGFYOEUMVDFC-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.71
Rot. Bonds4

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

ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54737683) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54737683
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Nameethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H13Cl2NO4/c1-2-21-14(20)9-7-17(13(19)12(9)18)6-8-3-4-10(15)11(16)5-8/h3-5,18H,2,6-7H2,1H3
InChIKeyUSFGFYOEUMVDFC-UHFFFAOYSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54737683) is ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is USFGFYOEUMVDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-2-21-14(20)9-7-17(13(19)12(9)18)6-8-3-4-10(15)11(16)5-8/h3-5,18H,2,6-7H2,1H3.
What are the key properties of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).