ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate

C20H15Cl2NO4 — CID 101371685

IUPACethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NO4/c1-2-27-20(26)15-16(18(24)12-5-9-14(22)10-6-12)19(25)23-17(15)11-3-7-13(21)8-4-11/h3-10,16H,2H2,1H3,(H,23,25)
InChIKeyHJBRVTVTHWEUFH-UHFFFAOYSA-N
MW404.25 g/mol
LogP3.90
Rot. Bonds5

About ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate

ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate (PubChem CID 101371685) has the molecular formula C20H15Cl2NO4 and a molecular weight of 404.25 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate
PubChem CID101371685
Molecular FormulaC20H15Cl2NO4
Molecular Weight404.25 g/mol
Exact Mass403.04
IUPAC Nameethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NO4/c1-2-27-20(26)15-16(18(24)12-5-9-14(22)10-6-12)19(25)23-17(15)11-3-7-13(21)8-4-11/h3-10,16H,2H2,1H3,(H,23,25)
InChIKeyHJBRVTVTHWEUFH-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate (CID 101371685) is ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)C1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate?
The InChIKey is HJBRVTVTHWEUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO4/c1-2-27-20(26)15-16(18(24)12-5-9-14(22)10-6-12)19(25)23-17(15)11-3-7-13(21)8-4-11/h3-10,16H,2H2,1H3,(H,23,25).
What are the key properties of ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate?
ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 101371685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).