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

C26H26N2O6 — CID 3831958

IUPAC4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC
InChIInChI=1S/C26H26N2O6/c1-5-12-33-19-11-10-18(14-20(19)32-4)23-22(24(29)17-8-6-15(2)7-9-17)25(30)26(31)28(23)21-13-16(3)34-27-21/h6-11,13-14,23,29H,5,12H2,1-4H3
InChIKeyUZHHBZOFRBSPAG-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.72
Rot. Bonds7

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

4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 3831958) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID3831958
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC
InChIInChI=1S/C26H26N2O6/c1-5-12-33-19-11-10-18(14-20(19)32-4)23-22(24(29)17-8-6-15(2)7-9-17)25(30)26(31)28(23)21-13-16(3)34-27-21/h6-11,13-14,23,29H,5,12H2,1-4H3
InChIKeyUZHHBZOFRBSPAG-UHFFFAOYSA-N
XLogP4.72
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983781
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98366936
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98332097
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4921669
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98348882
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98387534
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98387533
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98352971
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3795220
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98377140
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 6230368
(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98376572

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 3831958) is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC.
What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is UZHHBZOFRBSPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-5-12-33-19-11-10-18(14-20(19)32-4)23-22(24(29)17-8-6-15(2)7-9-17)25(30)26(31)28(23)21-13-16(3)34-27-21/h6-11,13-14,23,29H,5,12H2,1-4H3.
What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 462.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3831958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).