3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide

C25H19ClN2O3 — CID 155528656

IUPAC3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C25H19ClN2O3/c26-21-9-11-22(12-10-21)27-24(30)19-8-4-7-18(13-19)14-20-15-23(29)28(25(20)31)16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,30)/b20-14+
InChIKeyYZALBOXSBIGLBY-XSFVSMFZSA-N
MW430.89 g/mol
LogP4.93
Rot. Bonds5

About 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide

3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide (PubChem CID 155528656) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide.

Molecular Properties

Compound Name3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide
PubChem CID155528656
Molecular FormulaC25H19ClN2O3
Molecular Weight430.89 g/mol
Exact Mass430.11
IUPAC Name3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C25H19ClN2O3/c26-21-9-11-22(12-10-21)27-24(30)19-8-4-7-18(13-19)14-20-15-23(29)28(25(20)31)16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,30)/b20-14+
InChIKeyYZALBOXSBIGLBY-XSFVSMFZSA-N
XLogP4.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
CID 1194865
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898
3-N-benzyl-1-N-(4-chlorophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109054551
4-[[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide
CID 7897314
5-chloro-1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridine-3-carboxamide
CID 1486006
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-methylbenzamide
CID 16926919
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
4-[[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]methyl]-N-(4-fluorophenyl)benzamide
CID 18873943

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide?
The IUPAC name of 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide (CID 155528656) is 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide.
What is the SMILES notation for 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide?
The canonical SMILES for 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide is O=C(Nc1ccc(Cl)cc1)c1cccc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide?
The InChIKey is YZALBOXSBIGLBY-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c26-21-9-11-22(12-10-21)27-24(30)19-8-4-7-18(13-19)14-20-15-23(29)28(25(20)31)16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,30)/b20-14+.
What are the key properties of 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide?
3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide has a molecular weight of 430.89 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl]-N-(4-chlorophenyl)benzamide is sourced from PubChem (CID 155528656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).