(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione

C25H29NO4 — CID 108640528

IUPAC(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccccc1
InChIInChI=1S/C25H29NO4/c1-6-12-26-22(17-10-8-7-9-11-17)21(24(28)25(26)29)23(27)19-14-18(15(2)3)20(30-5)13-16(19)4/h7-11,13-15,22,27H,6,12H2,1-5H3/b23-21+
InChIKeyVUHNWQGSCNXIRO-XTQSDGFTSA-N
MW407.51 g/mol
LogP4.96
Rot. Bonds6

About (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione (PubChem CID 108640528) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
PubChem CID108640528
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccccc1
InChIInChI=1S/C25H29NO4/c1-6-12-26-22(17-10-8-7-9-11-17)21(24(28)25(26)29)23(27)19-14-18(15(2)3)20(30-5)13-16(19)4/h7-11,13-15,22,27H,6,12H2,1-5H3/b23-21+
InChIKeyVUHNWQGSCNXIRO-XTQSDGFTSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.96
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

(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640765
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636320
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620593
(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108620750
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599375
(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621529
(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108663957
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695043
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641607
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618426
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600605
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592904

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione (CID 108640528) is (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The InChIKey is VUHNWQGSCNXIRO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO4/c1-6-12-26-22(17-10-8-7-9-11-17)21(24(28)25(26)29)23(27)19-14-18(15(2)3)20(30-5)13-16(19)4/h7-11,13-15,22,27H,6,12H2,1-5H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione has a molecular weight of 407.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).