ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H23FN2O5 — CID 23774432

IUPACethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)c3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H23FN2O5/c1-2-35-27(34)19-12-14-20(15-13-19)30-24(31)16-23(26(30)33)29(17-18-8-4-3-5-9-18)25(32)21-10-6-7-11-22(21)28/h3-15,23H,2,16-17H2,1H3
InChIKeyNFHUGVGWAOVNFS-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.98
Rot. Bonds7

About ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23774432) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23774432
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Nameethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)c3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H23FN2O5/c1-2-35-27(34)19-12-14-20(15-13-19)30-24(31)16-23(26(30)33)29(17-18-8-4-3-5-9-18)25(32)21-10-6-7-11-22(21)28/h3-15,23H,2,16-17H2,1H3
InChIKeyNFHUGVGWAOVNFS-UHFFFAOYSA-N
XLogP3.98
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944553
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluorobenzamide
CID 23944461
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944573
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
2-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 23972511
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 25043380
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
N-benzyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 25046463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23774432) is ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)c3ccccc3F)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NFHUGVGWAOVNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-2-35-27(34)19-12-14-20(15-13-19)30-24(31)16-23(26(30)33)29(17-18-8-4-3-5-9-18)25(32)21-10-6-7-11-22(21)28/h3-15,23H,2,16-17H2,1H3.
What are the key properties of ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 474.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23774432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).