[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate

C19H17NO4 — CID 972479

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)cc1
InChIInChI=1S/C19H17NO4/c1-12-3-5-14(6-4-12)19(23)24-15-7-8-16(13(2)11-15)20-17(21)9-10-18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyMUHJXLDDLBONSW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.18
Rot. Bonds3

About [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate

[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate (PubChem CID 972479) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate
PubChem CID972479
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)cc1
InChIInChI=1S/C19H17NO4/c1-12-3-5-14(6-4-12)19(23)24-15-7-8-16(13(2)11-15)20-17(21)9-10-18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyMUHJXLDDLBONSW-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate (CID 972479) is [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate?
The InChIKey is MUHJXLDDLBONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-3-5-14(6-4-12)19(23)24-15-7-8-16(13(2)11-15)20-17(21)9-10-18(20)22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate?
[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate has a molecular weight of 323.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 4-methylbenzoate is sourced from PubChem (CID 972479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).