(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H24N2O5 — CID 108630129

IUPAC(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3OC)C2c2cccnc2)cc1C
InChIInChI=1S/C26H24N2O5/c1-15-13-21(33-4)16(2)12-18(15)24(29)22-23(17-8-7-11-27-14-17)28(26(31)25(22)30)19-9-5-6-10-20(19)32-3/h5-14,23,29H,1-4H3/b24-22+
InChIKeyITRWCQRTPJQREF-ZNTNEXAZSA-N
MW444.49 g/mol
LogP4.34
Rot. Bonds5

About (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630129) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630129
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3OC)C2c2cccnc2)cc1C
InChIInChI=1S/C26H24N2O5/c1-15-13-21(33-4)16(2)12-18(15)24(29)22-23(17-8-7-11-27-14-17)28(26(31)25(22)30)19-9-5-6-10-20(19)32-3/h5-14,23,29H,1-4H3/b24-22+
InChIKeyITRWCQRTPJQREF-ZNTNEXAZSA-N
XLogP4.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.34
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)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629089
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628496
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630080
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638836
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629721
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633555
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593749
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629669
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631035
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579093

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630129) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3OC)C2c2cccnc2)cc1C.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ITRWCQRTPJQREF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-15-13-21(33-4)16(2)12-18(15)24(29)22-23(17-8-7-11-27-14-17)28(26(31)25(22)30)19-9-5-6-10-20(19)32-3/h5-14,23,29H,1-4H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 4.34, 5 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-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).