N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C28H25ClN2O5 — CID 108683803

IUPACN-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C28H25ClN2O5/c1-4-17-8-10-18(11-9-17)25-24(26(33)19-12-13-23(36-3)22(29)14-19)27(34)28(35)31(25)21-7-5-6-20(15-21)30-16(2)32/h5-15,25,33H,4H2,1-3H3,(H,30,32)/b26-24+
InChIKeyTWEITEFUMYKOKZ-SHHOIMCASA-N
MW504.97 g/mol
LogP5.50
Rot. Bonds6

About N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108683803) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108683803
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC NameN-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C28H25ClN2O5/c1-4-17-8-10-18(11-9-17)25-24(26(33)19-12-13-23(36-3)22(29)14-19)27(34)28(35)31(25)21-7-5-6-20(15-21)30-16(2)32/h5-15,25,33H,4H2,1-3H3,(H,30,32)/b26-24+
InChIKeyTWEITEFUMYKOKZ-SHHOIMCASA-N
XLogP5.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683795
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638356
N-[3-[(3E)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666075
N-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665843
N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683784
N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683822
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683716
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582662
[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687450
N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666118
N-[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667744

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108683803) is N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCc1ccc(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is TWEITEFUMYKOKZ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-4-17-8-10-18(11-9-17)25-24(26(33)19-12-13-23(36-3)22(29)14-19)27(34)28(35)31(25)21-7-5-6-20(15-21)30-16(2)32/h5-15,25,33H,4H2,1-3H3,(H,30,32)/b26-24+.
What are the key properties of N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 504.97 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108683803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).