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

C20H15NO4 — CID 129054191

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
SMILESCc1ccc(C#Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C20H15NO4/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)20(24)25-21-18(22)12-13-19(21)23/h2-5,8-11H,12-13H2,1H3
InChIKeySPXKJVSDFQZFBP-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.62
Rot. Bonds2

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

(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate (PubChem CID 129054191) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
PubChem CID129054191
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
SMILESCc1ccc(C#Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C20H15NO4/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)20(24)25-21-18(22)12-13-19(21)23/h2-5,8-11H,12-13H2,1H3
InChIKeySPXKJVSDFQZFBP-UHFFFAOYSA-N
XLogP2.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
1-[1-(4-methylphenyl)ethenoxy]pyrrolidine-2,5-dione
CID 159284637
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
CID 19969049
(2,5-dioxopyrrolidin-1-yl) 1-methylpyrazole-4-carboxylate
CID 155920798

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate (CID 129054191) is (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate is Cc1ccc(C#Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate?
The InChIKey is SPXKJVSDFQZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)20(24)25-21-18(22)12-13-19(21)23/h2-5,8-11H,12-13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate has a molecular weight of 333.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate is sourced from PubChem (CID 129054191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).