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

C27H25NO6 — CID 108582738

IUPAC(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(O)cc1
InChIInChI=1S/C27H25NO6/c1-15-13-16(2)26(34-4)19(14-15)24(30)22-23(17-9-11-18(29)12-10-17)28(27(32)25(22)31)20-7-5-6-8-21(20)33-3/h5-14,23,29-30H,1-4H3/b24-22+
InChIKeyRVASQVYDLILMEG-ZNTNEXAZSA-N
MW459.50 g/mol
LogP4.65
Rot. Bonds5

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

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582738) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582738
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(O)cc1
InChIInChI=1S/C27H25NO6/c1-15-13-16(2)26(34-4)19(14-15)24(30)22-23(17-9-11-18(29)12-10-17)28(27(32)25(22)31)20-7-5-6-8-21(20)33-3/h5-14,23,29-30H,1-4H3/b24-22+
InChIKeyRVASQVYDLILMEG-ZNTNEXAZSA-N
XLogP4.65
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616615
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633557
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582912
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616702
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582391
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616788
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632774
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577856
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616854
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629290
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642595
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616766

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108582738) is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(O)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RVASQVYDLILMEG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H25NO6/c1-15-13-16(2)26(34-4)19(14-15)24(30)22-23(17-9-11-18(29)12-10-17)28(27(32)25(22)31)20-7-5-6-8-21(20)33-3/h5-14,23,29-30H,1-4H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).