methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate

C19H15FN2O4 — CID 57015810

IUPACmethyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=O)NC(=O)/C2=N\c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C19H15FN2O4/c1-10-3-8-13(9-14(10)20)21-16-15(17(23)22-18(16)24)11-4-6-12(7-5-11)19(25)26-2/h3-9,15H,1-2H3,(H,22,23,24)/b21-16-
InChIKeyHCBKKVHSHPMJQX-PGMHBOJBSA-N
MW354.34 g/mol
LogP2.43
Rot. Bonds3

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

methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate (PubChem CID 57015810) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate
PubChem CID57015810
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Namemethyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=O)NC(=O)/C2=N\c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C19H15FN2O4/c1-10-3-8-13(9-14(10)20)21-16-15(17(23)22-18(16)24)11-4-6-12(7-5-11)19(25)26-2/h3-9,15H,1-2H3,(H,22,23,24)/b21-16-
InChIKeyHCBKKVHSHPMJQX-PGMHBOJBSA-N
XLogP2.43
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate (CID 57015810) is methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate is COC(=O)c1ccc(C2C(=O)NC(=O)/C2=N\c2ccc(C)c(F)c2)cc1.
What is the InChIKey of methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate?
The InChIKey is HCBKKVHSHPMJQX-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-10-3-8-13(9-14(10)20)21-16-15(17(23)22-18(16)24)11-4-6-12(7-5-11)19(25)26-2/h3-9,15H,1-2H3,(H,22,23,24)/b21-16-.
What are the key properties of methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate?
methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate has a molecular weight of 354.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-fluoro-4-methylphenyl)imino-2,5-dioxopyrrolidin-3-yl]benzoate is sourced from PubChem (CID 57015810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).