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

C29H28N2O5 — CID 23944553

IUPACethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(C)cc3)C(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C29H28N2O5/c1-4-36-29(35)22-13-15-23(16-14-22)31-26(32)17-25(28(31)34)30(18-21-11-9-19(2)10-12-21)27(33)24-8-6-5-7-20(24)3/h5-16,25H,4,17-18H2,1-3H3
InChIKeyFURSEHJXSONLJU-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.45
Rot. Bonds7

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

ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23944553) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23944553
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Nameethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(C)cc3)C(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C29H28N2O5/c1-4-36-29(35)22-13-15-23(16-14-22)31-26(32)17-25(28(31)34)30(18-21-11-9-19(2)10-12-21)27(33)24-8-6-5-7-20(24)3/h5-16,25H,4,17-18H2,1-3H3
InChIKeyFURSEHJXSONLJU-UHFFFAOYSA-N
XLogP4.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.45
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

N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23860826
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
N-benzyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 25046463
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944573
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23916633
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
N-[2-(3-chlorophenyl)ethyl]-2-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23803579
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
CID 23803585

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23944553) is ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(C)cc3)C(=O)c3ccccc3C)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FURSEHJXSONLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-36-29(35)22-13-15-23(16-14-22)31-26(32)17-25(28(31)34)30(18-21-11-9-19(2)10-12-21)27(33)24-8-6-5-7-20(24)3/h5-16,25H,4,17-18H2,1-3H3.
What are the key properties of ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23944553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).