(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C23H20N2O6 — CID 98346923

IUPAC(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC
InChIInChI=1S/C23H20N2O6/c1-13-12-17(24-31-13)25-19(15-10-7-11-16(29-2)22(15)30-3)18(21(27)23(25)28)20(26)14-8-5-4-6-9-14/h4-12,19,26H,1-3H3/b20-18+/t19-/m1/s1
InChIKeyNZYUKCNDPNPAED-LFVOPCPISA-N
MW420.42 g/mol
LogP3.63
Rot. Bonds5

About (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98346923) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID98346923
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC
InChIInChI=1S/C23H20N2O6/c1-13-12-17(24-31-13)25-19(15-10-7-11-16(29-2)22(15)30-3)18(21(27)23(25)28)20(26)14-8-5-4-6-9-14/h4-12,19,26H,1-3H3/b20-18+/t19-/m1/s1
InChIKeyNZYUKCNDPNPAED-LFVOPCPISA-N
XLogP3.63
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.63
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

(5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835719
(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
4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3737575
5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3802453
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619913
(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-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 661757
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 6049913
(4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382384
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98351765
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98346923) is (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC.
What is the InChIKey of (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NZYUKCNDPNPAED-LFVOPCPISA-N. The full InChI is InChI=1S/C23H20N2O6/c1-13-12-17(24-31-13)25-19(15-10-7-11-16(29-2)22(15)30-3)18(21(27)23(25)28)20(26)14-8-5-4-6-9-14/h4-12,19,26H,1-3H3/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 420.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98346923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).