(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H24N2O5 — CID 108619477

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(C)c2)cc1OC
InChIInChI=1S/C26H24N2O5/c1-16-6-4-8-18(12-16)23-22(24(29)19-9-10-20(32-2)21(13-19)33-3)25(30)26(31)28(23)15-17-7-5-11-27-14-17/h4-14,23,29H,15H2,1-3H3/b24-22-
InChIKeyJGISYSJERZRWMM-GYHWCHFESA-N
MW444.49 g/mol
LogP4.03
Rot. Bonds6

About (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108619477) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108619477
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(C)c2)cc1OC
InChIInChI=1S/C26H24N2O5/c1-16-6-4-8-18(12-16)23-22(24(29)19-9-10-20(32-2)21(13-19)33-3)25(30)26(31)28(23)15-17-7-5-11-27-14-17/h4-14,23,29H,15H2,1-3H3/b24-22-
InChIKeyJGISYSJERZRWMM-GYHWCHFESA-N
XLogP4.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.03
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)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301809
(5S)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301811
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2917407
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6260248
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6161399
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6091631
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5437459
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448874
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108619474

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108619477) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(C)c2)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JGISYSJERZRWMM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-6-4-8-18(12-16)23-22(24(29)19-9-10-20(32-2)21(13-19)33-3)25(30)26(31)28(23)15-17-7-5-11-27-14-17/h4-14,23,29H,15H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).