(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H22N2O5 — CID 98189411

IUPAC(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H22N2O5/c1-2-14-33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(29)10-6-18)28(26(32)25(22)31)16-17-4-3-13-27-15-17/h2-13,15,23,29-30H,1,14,16H2/b24-22+/t23-/m1/s1
InChIKeyXCJJPUSSXMIMRJ-ZHHPLPSFSA-N
MW442.47 g/mol
LogP3.97
Rot. Bonds7

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

(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98189411) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98189411
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H22N2O5/c1-2-14-33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(29)10-6-18)28(26(32)25(22)31)16-17-4-3-13-27-15-17/h2-13,15,23,29-30H,1,14,16H2/b24-22+/t23-/m1/s1
InChIKeyXCJJPUSSXMIMRJ-ZHHPLPSFSA-N
XLogP3.97
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3308624
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4983671
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189458
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98192017
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98192016
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189565
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98189575
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130663
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189451
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40916714
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189450
(5S)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312277

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98189411) is (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is XCJJPUSSXMIMRJ-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-2-14-33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(29)10-6-18)28(26(32)25(22)31)16-17-4-3-13-27-15-17/h2-13,15,23,29-30H,1,14,16H2/b24-22+/t23-/m1/s1.
What are the key properties of (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 442.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98189411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).