methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate

C20H15NO5 — CID 2717873

IUPACmethyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C20H15NO5/c1-12-8-10-14(11-9-12)21-16(20(25)26-2)15(18(23)19(21)24)17(22)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyXJPKUUMFXIADPX-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.22
Rot. Bonds4

About methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate

methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate (PubChem CID 2717873) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate
PubChem CID2717873
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Namemethyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C20H15NO5/c1-12-8-10-14(11-9-12)21-16(20(25)26-2)15(18(23)19(21)24)17(22)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyXJPKUUMFXIADPX-UHFFFAOYSA-N
XLogP2.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.22
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-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate?
The IUPAC name of methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate (CID 2717873) is methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate?
The InChIKey is XJPKUUMFXIADPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-12-8-10-14(11-9-12)21-16(20(25)26-2)15(18(23)19(21)24)17(22)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate?
methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-1-(4-methylphenyl)-4,5-dioxopyrrole-2-carboxylate is sourced from PubChem (CID 2717873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).