(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C22H21NO6 — CID 7204550

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C22H21NO6/c1-3-28-19-8-7-15(14(2)24)11-17(19)13-29-22(27)16-5-4-6-18(12-16)23-20(25)9-10-21(23)26/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyOKCULNVVPQOZIX-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.30
Rot. Bonds7

About (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204550) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204550
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C22H21NO6/c1-3-28-19-8-7-15(14(2)24)11-17(19)13-29-22(27)16-5-4-6-18(12-16)23-20(25)9-10-21(23)26/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyOKCULNVVPQOZIX-UHFFFAOYSA-N
XLogP3.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808611
(2-ethoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204414
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628454
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307194
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639458
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8951854
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204550) is (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is OKCULNVVPQOZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-28-19-8-7-15(14(2)24)11-17(19)13-29-22(27)16-5-4-6-18(12-16)23-20(25)9-10-21(23)26/h4-8,11-12H,3,9-10,13H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 395.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).