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

C27H25NO6 — CID 108575657

IUPAC(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C27H25NO6/c1-16-6-5-7-18(14-16)28-24(17-8-10-19(32-2)11-9-17)23(26(30)27(28)31)25(29)21-13-12-20(33-3)15-22(21)34-4/h5-15,24,29H,1-4H3/b25-23-
InChIKeyOLVYDABVMAOHQN-BZZOAKBMSA-N
MW459.50 g/mol
LogP4.65
Rot. Bonds6

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

(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108575657) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108575657
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C27H25NO6/c1-16-6-5-7-18(14-16)28-24(17-8-10-19(32-2)11-9-17)23(26(30)27(28)31)25(29)21-13-12-20(33-3)15-22(21)34-4/h5-15,24,29H,1-4H3/b25-23-
InChIKeyOLVYDABVMAOHQN-BZZOAKBMSA-N
XLogP4.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644721
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583699
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575670
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 2878203
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575426
(4Z)-1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584395
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575372
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586054
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575381
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 41032632

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108575657) is (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2cccc(C)c2)cc1.
What is the InChIKey of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OLVYDABVMAOHQN-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO6/c1-16-6-5-7-18(14-16)28-24(17-8-10-19(32-2)11-9-17)23(26(30)27(28)31)25(29)21-13-12-20(33-3)15-22(21)34-4/h5-15,24,29H,1-4H3/b25-23-.
What are the key properties of (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108575657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).