(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C18H15NO4 — CID 815039

IUPAC(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-12-2-8-15(9-3-12)23-18(22)13-4-6-14(7-5-13)19-16(20)10-11-17(19)21/h2-9H,10-11H2,1H3
InChIKeyRXKVGPFPWYBAMM-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.87
Rot. Bonds3

About (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate

(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 815039) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID815039
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-12-2-8-15(9-3-12)23-18(22)13-4-6-14(7-5-13)19-16(20)10-11-17(19)21/h2-9H,10-11H2,1H3
InChIKeyRXKVGPFPWYBAMM-UHFFFAOYSA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.87
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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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(4-methylphenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98330293
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
CID 23936949
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7297980
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7112812
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 124678258

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 815039) is (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1ccc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is RXKVGPFPWYBAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12-2-8-15(9-3-12)23-18(22)13-4-6-14(7-5-13)19-16(20)10-11-17(19)21/h2-9H,10-11H2,1H3.
What are the key properties of (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 309.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 815039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).