(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione

C26H22ClNO4 — CID 108638356

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccccc2)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-16-9-12-19(13-10-16)28-23(17-7-5-4-6-8-17)22(25(30)26(28)31)24(29)18-11-14-21(32-2)20(27)15-18/h4-15,23,29H,3H2,1-2H3/b24-22-
InChIKeyWZCPEEHCQFVDND-GYHWCHFESA-N
MW447.92 g/mol
LogP5.54
Rot. Bonds5

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638356) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108638356
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccccc2)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-16-9-12-19(13-10-16)28-23(17-7-5-4-6-8-17)22(25(30)26(28)31)24(29)18-11-14-21(32-2)20(27)15-18/h4-15,23,29H,3H2,1-2H3/b24-22-
InChIKeyWZCPEEHCQFVDND-GYHWCHFESA-N
XLogP5.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.54
H-Bond Donors ≤ 51
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

methyl 4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598445
ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677917
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683716
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
N-[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683803
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675916
methyl 4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667489
ethyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708372
methyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699155

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108638356) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccccc2)cc1.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is WZCPEEHCQFVDND-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-3-16-9-12-19(13-10-16)28-23(17-7-5-4-6-8-17)22(25(30)26(28)31)24(29)18-11-14-21(32-2)20(27)15-18/h4-15,23,29H,3H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).