(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione

C27H25NO5 — CID 108613301

IUPAC(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C27H25NO5/c1-16-14-22(33-4)17(2)13-21(16)25(29)23-24(18-9-8-12-20(15-18)32-3)28(27(31)26(23)30)19-10-6-5-7-11-19/h5-15,24,29H,1-4H3/b25-23+
InChIKeyJQACNEVUBBGGKD-WJTDDFOZSA-N
MW443.50 g/mol
LogP4.95
Rot. Bonds5

About (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108613301) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108613301
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C27H25NO5/c1-16-14-22(33-4)17(2)13-21(16)25(29)23-24(18-9-8-12-20(15-18)32-3)28(27(31)26(23)30)19-10-6-5-7-11-19/h5-15,24,29H,1-4H3/b25-23+
InChIKeyJQACNEVUBBGGKD-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-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699552
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628496
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577916
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687499
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676487
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687412
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675182
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676226
4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678483
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576984
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-phenyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595523

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108613301) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(C)c(OC)cc3C)C(=O)C(=O)N2c2ccccc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is JQACNEVUBBGGKD-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16-14-22(33-4)17(2)13-21(16)25(29)23-24(18-9-8-12-20(15-18)32-3)28(27(31)26(23)30)19-10-6-5-7-11-19/h5-15,24,29H,1-4H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-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-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108613301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).