methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H20FN3O7 — CID 23916563

IUPACmethyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O7/c1-37-26(34)18-6-10-20(11-7-18)29-23(31)14-22(25(29)33)28(15-16-2-8-19(27)9-3-16)24(32)17-4-12-21(13-5-17)30(35)36/h2-13,22H,14-15H2,1H3
InChIKeyWWTXZBLZVKZSLW-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.49
Rot. Bonds7

About methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23916563) has the molecular formula C26H20FN3O7 and a molecular weight of 505.46 g/mol. Its IUPAC name is methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23916563
Molecular FormulaC26H20FN3O7
Molecular Weight505.46 g/mol
Exact Mass505.13
IUPAC Namemethyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O7/c1-37-26(34)18-6-10-20(11-7-18)29-23(31)14-22(25(29)33)28(15-16-2-8-19(27)9-3-16)24(32)17-4-12-21(13-5-17)30(35)36/h2-13,22H,14-15H2,1H3
InChIKeyWWTXZBLZVKZSLW-UHFFFAOYSA-N
XLogP3.49
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23915163
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide
CID 23745335
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
[4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23803473
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
[4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23944531
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide
CID 23916562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23916563) is methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WWTXZBLZVKZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O7/c1-37-26(34)18-6-10-20(11-7-18)29-23(31)14-22(25(29)33)28(15-16-2-8-19(27)9-3-16)24(32)17-4-12-21(13-5-17)30(35)36/h2-13,22H,14-15H2,1H3.
What are the key properties of methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 505.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23916563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).