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

C23H20N2O5 — CID 4683457

IUPAC4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1
InChIInChI=1S/C23H20N2O5/c1-13-7-9-15(10-8-13)21(26)19-20(16-5-4-6-17(12-16)29-3)25(23(28)22(19)27)18-11-14(2)30-24-18/h4-12,20,26H,1-3H3
InChIKeyLAGCCVACXVXKMZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.93
Rot. Bonds4

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

4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 4683457) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID4683457
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1
InChIInChI=1S/C23H20N2O5/c1-13-7-9-15(10-8-13)21(26)19-20(16-5-4-6-17(12-16)29-3)25(23(28)22(19)27)18-11-14(2)30-24-18/h4-12,20,26H,1-3H3
InChIKeyLAGCCVACXVXKMZ-UHFFFAOYSA-N
XLogP3.93
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3793842
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41012225
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382050
(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
(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
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41020464
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98386500
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98314901
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98378073
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41030956
(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

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 4683457) is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-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-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1.
What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is LAGCCVACXVXKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-13-7-9-15(10-8-13)21(26)19-20(16-5-4-6-17(12-16)29-3)25(23(28)22(19)27)18-11-14(2)30-24-18/h4-12,20,26H,1-3H3.
What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 404.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4683457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).