(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108679723

IUPAC(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C31H33NO5/c1-18(2)20-7-9-22(10-8-20)28-27(29(33)25-16-15-24(36-5)17-26(25)37-6)30(34)31(35)32(28)23-13-11-21(12-14-23)19(3)4/h7-19,28,33H,1-6H3/b29-27-
InChIKeyFFPYMZOMWAULED-OHYPFYFLSA-N
MW499.61 g/mol
LogP6.58
Rot. Bonds7

About (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679723) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108679723
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C31H33NO5/c1-18(2)20-7-9-22(10-8-20)28-27(29(33)25-16-15-24(36-5)17-26(25)37-6)30(34)31(35)32(28)23-13-11-21(12-14-23)19(3)4/h7-19,28,33H,1-6H3/b29-27-
InChIKeyFFPYMZOMWAULED-OHYPFYFLSA-N
XLogP6.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.58
H-Bond Donors ≤ 51
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

(4E)-5-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700768
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586054
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599123
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674868
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700769
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683711
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666877
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108717402
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575657
propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108673998
(4Z)-1-[4-(diethylamino)phenyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705600

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679723) is (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)C)cc2)c(OC)c1.
What is the InChIKey of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FFPYMZOMWAULED-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO5/c1-18(2)20-7-9-22(10-8-20)28-27(29(33)25-16-15-24(36-5)17-26(25)37-6)30(34)31(35)32(28)23-13-11-21(12-14-23)19(3)4/h7-19,28,33H,1-6H3/b29-27-.
What are the key properties of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).