(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione

C29H29NO5 — CID 108577276

IUPAC(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C29H29NO5/c1-18(2)17-35-23-13-11-20(12-14-23)27(31)25-26(21-8-6-10-24(16-21)34-4)30(29(33)28(25)32)22-9-5-7-19(3)15-22/h5-16,18,26,31H,17H2,1-4H3/b27-25+
InChIKeySWEAFGJRYFZYBU-IMVLJIQESA-N
MW471.55 g/mol
LogP5.66
Rot. Bonds7

About (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108577276) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108577276
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C29H29NO5/c1-18(2)17-35-23-13-11-20(12-14-23)27(31)25-26(21-8-6-10-24(16-21)34-4)30(29(33)28(25)32)22-9-5-7-19(3)15-22/h5-16,18,26,31H,17H2,1-4H3/b27-25+
InChIKeySWEAFGJRYFZYBU-IMVLJIQESA-N
XLogP5.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.66
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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699084
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577278
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671811
ethyl 4-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699260
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671325
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676189
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676180
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676198
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676226
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586501
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671847
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676174

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108577276) is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(C)c2)c1.
What is the InChIKey of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SWEAFGJRYFZYBU-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-18(2)17-35-23-13-11-20(12-14-23)27(31)25-26(21-8-6-10-24(16-21)34-4)30(29(33)28(25)32)22-9-5-7-19(3)15-22/h5-16,18,26,31H,17H2,1-4H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).