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

C28H25FN2O6 — CID 23916464

IUPACethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)C(=O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H25FN2O6/c1-3-37-28(35)20-6-12-22(13-7-20)31-25(32)16-24(27(31)34)30(17-18-4-10-21(29)11-5-18)26(33)19-8-14-23(36-2)15-9-19/h4-15,24H,3,16-17H2,1-2H3
InChIKeyPDQFQDBCGDJBHQ-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.99
Rot. Bonds8

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

ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23916464) has the molecular formula C28H25FN2O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23916464
Molecular FormulaC28H25FN2O6
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Nameethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)C(=O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H25FN2O6/c1-3-37-28(35)20-6-12-22(13-7-20)31-25(32)16-24(27(31)34)30(17-18-4-10-21(29)11-5-18)26(33)19-8-14-23(36-2)15-9-19/h4-15,24H,3,16-17H2,1-2H3
InChIKeyPDQFQDBCGDJBHQ-UHFFFAOYSA-N
XLogP3.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.99
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

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
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 23860711
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
methyl 4-[3-[butanoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23915163
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 23944435
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23916464) is ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)C(=O)c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PDQFQDBCGDJBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6/c1-3-37-28(35)20-6-12-22(13-7-20)31-25(32)16-24(27(31)34)30(17-18-4-10-21(29)11-5-18)26(33)19-8-14-23(36-2)15-9-19/h4-15,24H,3,16-17H2,1-2H3.
What are the key properties of ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 504.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23916464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).