(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O5 — CID 98323741

IUPAC(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C27H26N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h4-13,15-16,24,30H,3,14,17H2,1-2H3/b25-23+/t24-/m1/s1
InChIKeyOYAVOGBXXSGIOR-SBXHHDGASA-N
MW458.51 g/mol
LogP4.50
Rot. Bonds8

About (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98323741) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98323741
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C27H26N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h4-13,15-16,24,30H,3,14,17H2,1-2H3/b25-23+/t24-/m1/s1
InChIKeyOYAVOGBXXSGIOR-SBXHHDGASA-N
XLogP4.50
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.50
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

(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994404
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3930004
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812563
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317624
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828342
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6181761
(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376561
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98323741) is (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OYAVOGBXXSGIOR-SBXHHDGASA-N. The full InChI is InChI=1S/C27H26N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h4-13,15-16,24,30H,3,14,17H2,1-2H3/b25-23+/t24-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98323741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).