ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate

C20H17NO4 — CID 11035034

IUPACethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H17NO4/c1-2-25-20(24)16-17(15-11-7-4-8-12-15)21(19(23)18(16)22)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyJDQQDSCLYLPTIE-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.57
Rot. Bonds5

About ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate

ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate (PubChem CID 11035034) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate
PubChem CID11035034
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Nameethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H17NO4/c1-2-25-20(24)16-17(15-11-7-4-8-12-15)21(19(23)18(16)22)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyJDQQDSCLYLPTIE-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate (CID 11035034) is ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(=O)C1=O.
What is the InChIKey of ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate?
The InChIKey is JDQQDSCLYLPTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-2-25-20(24)16-17(15-11-7-4-8-12-15)21(19(23)18(16)22)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate?
ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4,5-dioxo-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 11035034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).