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

C19H17NO5 — CID 972962

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1
InChIInChI=1S/C19H17NO5/c1-12-10-15(6-7-16(12)20-17(21)8-9-18(20)22)25-19(23)13-4-3-5-14(11-13)24-2/h3-7,10-11H,8-9H2,1-2H3
InChIKeyBQGLGWCJTINBQO-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.88
Rot. Bonds4

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

[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate (PubChem CID 972962) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate
PubChem CID972962
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1
InChIInChI=1S/C19H17NO5/c1-12-10-15(6-7-16(12)20-17(21)8-9-18(20)22)25-19(23)13-4-3-5-14(11-13)24-2/h3-7,10-11H,8-9H2,1-2H3
InChIKeyBQGLGWCJTINBQO-UHFFFAOYSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate (CID 972962) is [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate?
The InChIKey is BQGLGWCJTINBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12-10-15(6-7-16(12)20-17(21)8-9-18(20)22)25-19(23)13-4-3-5-14(11-13)24-2/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate?
[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate has a molecular weight of 339.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 3-methoxybenzoate is sourced from PubChem (CID 972962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).