methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate

C19H18N2O4 — CID 3385710

IUPACmethyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-12-5-3-4-6-16(12)21-17(22)11-15(18(21)23)20-14-9-7-13(8-10-14)19(24)25-2/h3-10,15,20H,11H2,1-2H3
InChIKeyZTCNLAPDWMLEKF-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.53
Rot. Bonds4

About methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate

methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate (PubChem CID 3385710) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
PubChem CID3385710
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-12-5-3-4-6-16(12)21-17(22)11-15(18(21)23)20-14-9-7-13(8-10-14)19(24)25-2/h3-10,15,20H,11H2,1-2H3
InChIKeyZTCNLAPDWMLEKF-UHFFFAOYSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate (CID 3385710) is methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate is COC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1.
What is the InChIKey of methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The InChIKey is ZTCNLAPDWMLEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-5-3-4-6-16(12)21-17(22)11-15(18(21)23)20-14-9-7-13(8-10-14)19(24)25-2/h3-10,15,20H,11H2,1-2H3.
What are the key properties of methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate is sourced from PubChem (CID 3385710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).