methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate

C19H13NO5 — CID 3365008

IUPACmethyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C19H13NO5/c1-25-19(24)15-14(16(21)12-8-4-2-5-9-12)17(22)18(23)20(15)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyJYEDPLXBJZTAMB-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.91
Rot. Bonds4

About methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate

methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate (PubChem CID 3365008) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate
PubChem CID3365008
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Namemethyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C19H13NO5/c1-25-19(24)15-14(16(21)12-8-4-2-5-9-12)17(22)18(23)20(15)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyJYEDPLXBJZTAMB-UHFFFAOYSA-N
XLogP1.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate (CID 3365008) is methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate?
The InChIKey is JYEDPLXBJZTAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5/c1-25-19(24)15-14(16(21)12-8-4-2-5-9-12)17(22)18(23)20(15)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate?
methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 3365008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).