4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide

C25H28N2O4 — CID 145485431

IUPAC4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2C(CC)CC)cc1
InChIInChI=1S/C25H28N2O4/c1-4-16(5-2)21-20(23(29)25(31)27(21)19-10-8-7-9-11-19)22(28)17-12-14-18(15-13-17)24(30)26-6-3/h7-16,21,28H,4-6H2,1-3H3,(H,26,30)/b22-20-
InChIKeyZOIVXMRMSDHJHW-XDOYNYLZSA-N
MW420.51 g/mol
LogP4.13
Rot. Bonds7

About 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide

4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide (PubChem CID 145485431) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide
PubChem CID145485431
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2C(CC)CC)cc1
InChIInChI=1S/C25H28N2O4/c1-4-16(5-2)21-20(23(29)25(31)27(21)19-10-8-7-9-11-19)22(28)17-12-14-18(15-13-17)24(30)26-6-3/h7-16,21,28H,4-6H2,1-3H3,(H,26,30)/b22-20-
InChIKeyZOIVXMRMSDHJHW-XDOYNYLZSA-N
XLogP4.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethylbenzamide
CID 160772566
N-ethylbenzamide;hydrochloride
CID 57444995
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CID 17234242
4-benzyl-N-ethylbenzamide
CID 134120069
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678011
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589109
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650994
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589172
N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683795

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide?
The IUPAC name of 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide (CID 145485431) is 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide?
The canonical SMILES for 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide is CCNC(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2C(CC)CC)cc1.
What is the InChIKey of 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide?
The InChIKey is ZOIVXMRMSDHJHW-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-16(5-2)21-20(23(29)25(31)27(21)19-10-8-7-9-11-19)22(28)17-12-14-18(15-13-17)24(30)26-6-3/h7-16,21,28H,4-6H2,1-3H3,(H,26,30)/b22-20-.
What are the key properties of 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide?
4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide has a molecular weight of 420.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4,5-dioxo-2-pentan-3-yl-1-phenylpyrrolidin-3-ylidene)-hydroxymethyl]-N-ethylbenzamide is sourced from PubChem (CID 145485431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).