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

C26H22N2O4 — CID 98192017

IUPAC(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C26H22N2O4/c1-2-14-32-21-12-6-11-20(15-21)23-22(24(29)19-9-4-3-5-10-19)25(30)26(31)28(23)17-18-8-7-13-27-16-18/h2-13,15-16,23,29H,1,14,17H2/b24-22+/t23-/m0/s1
InChIKeySKCPUTFAPNHQOB-AYWGPLOBSA-N
MW426.47 g/mol
LogP4.27
Rot. Bonds7

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

(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98192017) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98192017
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C26H22N2O4/c1-2-14-32-21-12-6-11-20(15-21)23-22(24(29)19-9-4-3-5-10-19)25(30)26(31)28(23)17-18-8-7-13-27-16-18/h2-13,15-16,23,29H,1,14,17H2/b24-22+/t23-/m0/s1
InChIKeySKCPUTFAPNHQOB-AYWGPLOBSA-N
XLogP4.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98192016
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189458
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6120686
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189411
5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3308624
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41064825
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3669768
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4983671
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334772
(4Z)-4-[hydroxy(phenyl)methylidene]-5-naphthalen-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 71498712

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98192017) is (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is SKCPUTFAPNHQOB-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-2-14-32-21-12-6-11-20(15-21)23-22(24(29)19-9-4-3-5-10-19)25(30)26(31)28(23)17-18-8-7-13-27-16-18/h2-13,15-16,23,29H,1,14,17H2/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 426.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98192017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).