ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate

C27H24N2O7 — CID 123653337

IUPACethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(ON)cc2OC)cc1
InChIInChI=1S/C27H24N2O7/c1-3-35-27(33)17-9-11-18(12-10-17)29-23(20-14-13-19(36-28)15-21(20)34-2)22(25(31)26(29)32)24(30)16-7-5-4-6-8-16/h4-15,22-23H,3,28H2,1-2H3
InChIKeyQBOVLEUCCNWERG-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.28
Rot. Bonds8

About ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 123653337) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID123653337
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Nameethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(ON)cc2OC)cc1
InChIInChI=1S/C27H24N2O7/c1-3-35-27(33)17-9-11-18(12-10-17)29-23(20-14-13-19(36-28)15-21(20)34-2)22(25(31)26(29)32)24(30)16-7-5-4-6-8-16/h4-15,22-23H,3,28H2,1-2H3
InChIKeyQBOVLEUCCNWERG-UHFFFAOYSA-N
XLogP3.28
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
4-(4-methoxybenzoyl)-5-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 123287039
ethyl 4-[(3R,3aR,6aS)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 51579042
tert-butyl 2-[2-[3-benzoyl-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]-5-chlorophenoxy]acetate
CID 123824360
ethyl 4-[(2R,3R)-3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
CID 1314163
5-(3,4-dimethoxyphenyl)-4-(4-methoxybenzoyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 58045228
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl 2-[3-benzoyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4747489
ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 145485523
ethyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699236
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate (CID 123653337) is ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(ON)cc2OC)cc1.
What is the InChIKey of ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QBOVLEUCCNWERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-3-35-27(33)17-9-11-18(12-10-17)29-23(20-14-13-19(36-28)15-21(20)34-2)22(25(31)26(29)32)24(30)16-7-5-4-6-8-16/h4-15,22-23H,3,28H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 488.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 123653337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).