(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane

C15H19NO4 — CID 172600342

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
SMILESCC.CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H13NO4.C2H6/c1-2-9-3-5-10(6-4-9)13(17)18-14-11(15)7-8-12(14)16;1-2/h3-6H,2,7-8H2,1H3;1-2H3
InChIKeyZELVVMSTRJPNDY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.50
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane

(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane (PubChem CID 172600342) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
PubChem CID172600342
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
SMILESCC.CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C13H13NO4.C2H6/c1-2-9-3-5-10(6-4-9)13(17)18-14-11(15)7-8-12(14)16;1-2/h3-6H,2,7-8H2,1H3;1-2H3
InChIKeyZELVVMSTRJPNDY-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
CID 19969049
(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate
CID 101232198
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane (CID 172600342) is (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane is CC.CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane?
The InChIKey is ZELVVMSTRJPNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4.C2H6/c1-2-9-3-5-10(6-4-9)13(17)18-14-11(15)7-8-12(14)16;1-2/h3-6H,2,7-8H2,1H3;1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane?
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane has a molecular weight of 277.32 g/mol, XLogP of 2.50, 3 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-ethylbenzoate;ethane is sourced from PubChem (CID 172600342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).