(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione

C25H21NO6 — CID 108647475

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccccc2)C1c1cccc(O)c1
InChIInChI=1S/C25H21NO6/c1-31-18-12-7-13-19(32-2)20(18)23(28)21-22(15-8-6-11-17(27)14-15)26(25(30)24(21)29)16-9-4-3-5-10-16/h3-14,22,27-28H,1-2H3/b23-21+
InChIKeyAOUHVBXCHCKNRE-XTQSDGFTSA-N
MW431.44 g/mol
LogP4.04
Rot. Bonds5

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108647475) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108647475
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccccc2)C1c1cccc(O)c1
InChIInChI=1S/C25H21NO6/c1-31-18-12-7-13-19(32-2)20(18)23(28)21-22(15-8-6-11-17(27)14-15)26(25(30)24(21)29)16-9-4-3-5-10-16/h3-14,22,27-28H,1-2H3/b23-21+
InChIKeyAOUHVBXCHCKNRE-XTQSDGFTSA-N
XLogP4.04
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.04
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

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647412
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682273
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605116
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647460
(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676381
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629762
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577027
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604909
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604920
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578900

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108647475) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccccc2)C1c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is AOUHVBXCHCKNRE-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21NO6/c1-31-18-12-7-13-19(32-2)20(18)23(28)21-22(15-8-6-11-17(27)14-15)26(25(30)24(21)29)16-9-4-3-5-10-16/h3-14,22,27-28H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 431.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108647475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).