(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione

C27H25NO5 — CID 108651230

IUPAC(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2C)c(OC)c1
InChIInChI=1S/C27H25NO5/c1-16-9-5-7-11-19(16)24-23(25(29)20-14-13-18(32-3)15-22(20)33-4)26(30)27(31)28(24)21-12-8-6-10-17(21)2/h5-15,24,29H,1-4H3/b25-23+
InChIKeyCDVCBYNNDFVNSC-WJTDDFOZSA-N
MW443.50 g/mol
LogP4.95
Rot. Bonds5

About (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651230) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651230
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2C)c(OC)c1
InChIInChI=1S/C27H25NO5/c1-16-9-5-7-11-19(16)24-23(25(29)20-14-13-18(32-3)15-22(20)33-4)26(30)27(31)28(24)21-12-8-6-10-17(21)2/h5-15,24,29H,1-4H3/b25-23+
InChIKeyCDVCBYNNDFVNSC-WJTDDFOZSA-N
XLogP4.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.95
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)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651211
(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684929
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659544
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577688
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579619
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582484
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633563
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652274
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645087
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650534
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108578062

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651230) is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2C)c(OC)c1.
What is the InChIKey of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CDVCBYNNDFVNSC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16-9-5-7-11-19(16)24-23(25(29)20-14-13-18(32-3)15-22(20)33-4)26(30)27(31)28(24)21-12-8-6-10-17(21)2/h5-15,24,29H,1-4H3/b25-23+.
What are the key properties of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).