4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C26H24N2O6 — CID 3804393

IUPAC4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C26H24N2O6/c1-5-12-33-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20(32-4)15(2)13-18)25(30)26(31)28(23)21-14-16(3)34-27-21/h5-11,13-14,23,29H,1,12H2,2-4H3
InChIKeyQPEFKYNJZMALEY-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.49
Rot. Bonds7

About 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3804393) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3804393
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C26H24N2O6/c1-5-12-33-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20(32-4)15(2)13-18)25(30)26(31)28(23)21-14-16(3)34-27-21/h5-11,13-14,23,29H,1,12H2,2-4H3
InChIKeyQPEFKYNJZMALEY-UHFFFAOYSA-N
XLogP4.49
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3534719
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190142
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41080496
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40859582
(5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40859602
(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98189318
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40870741
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835756
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835755
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619901
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3818061
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 3804393) is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1.
What is the InChIKey of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QPEFKYNJZMALEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-5-12-33-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20(32-4)15(2)13-18)25(30)26(31)28(23)21-14-16(3)34-27-21/h5-11,13-14,23,29H,1,12H2,2-4H3.
What are the key properties of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 460.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3804393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).