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

C26H24N2O5 — CID 108579715

IUPAC(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2OC)c(C)c1
InChIInChI=1S/C26H24N2O5/c1-16-14-18(32-2)11-12-19(16)24(29)22-23(20-9-4-5-10-21(20)33-3)28(26(31)25(22)30)15-17-8-6-7-13-27-17/h4-14,23,29H,15H2,1-3H3/b24-22+
InChIKeyMRQISDZZYQIIDI-ZNTNEXAZSA-N
MW444.49 g/mol
LogP4.03
Rot. Bonds6

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

(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108579715) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108579715
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2OC)c(C)c1
InChIInChI=1S/C26H24N2O5/c1-16-14-18(32-2)11-12-19(16)24(29)22-23(20-9-4-5-10-21(20)33-3)28(26(31)25(22)30)15-17-8-6-7-13-27-17/h4-14,23,29H,15H2,1-3H3/b24-22+
InChIKeyMRQISDZZYQIIDI-ZNTNEXAZSA-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

(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651472
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579735
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579760
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579774
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617122
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634327
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147689
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5447911
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1161974
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576521

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108579715) is (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2OC)c(C)c1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is MRQISDZZYQIIDI-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-14-18(32-2)11-12-19(16)24(29)22-23(20-9-4-5-10-21(20)33-3)28(26(31)25(22)30)15-17-8-6-7-13-27-17/h4-14,23,29H,15H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-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 (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).