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

C25H24N2O8 — CID 98351765

IUPAC(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C25H24N2O8/c1-13-9-19(26-35-13)27-21(15-11-17(32-3)24(34-5)18(12-15)33-4)20(23(29)25(27)30)22(28)14-7-6-8-16(10-14)31-2/h6-12,21,28H,1-5H3/b22-20+/t21-/m0/s1
InChIKeyGCEYVBTYMGRVSK-MRJHHRETSA-N
MW480.47 g/mol
LogP3.64
Rot. Bonds7

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

(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98351765) has the molecular formula C25H24N2O8 and a molecular weight of 480.47 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98351765
Molecular FormulaC25H24N2O8
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Name(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C25H24N2O8/c1-13-9-19(26-35-13)27-21(15-11-17(32-3)24(34-5)18(12-15)33-4)20(23(29)25(27)30)22(28)14-7-6-8-16(10-14)31-2/h6-12,21,28H,1-5H3/b22-20+/t21-/m0/s1
InChIKeyGCEYVBTYMGRVSK-MRJHHRETSA-N
XLogP3.64
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
(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
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3793771
(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
(4E,5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98346923
(5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835719
5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3802453
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4683457
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702353
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4890911
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 (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GCEYVBTYMGRVSK-MRJHHRETSA-N. The full InChI is InChI=1S/C25H24N2O8/c1-13-9-19(26-35-13)27-21(15-11-17(32-3)24(34-5)18(12-15)33-4)20(23(29)25(27)30)22(28)14-7-6-8-16(10-14)31-2/h6-12,21,28H,1-5H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98351765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).