(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H22N2O4 — CID 108589038

IUPAC(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccccn1
InChIInChI=1S/C28H22N2O4/c1-34-23-12-5-4-10-21(23)17-30-25(22-11-6-7-15-29-22)24(27(32)28(30)33)26(31)20-14-13-18-8-2-3-9-19(18)16-20/h2-16,25,31H,17H2,1H3/b26-24-
InChIKeyCMEZWJGXTRGCCK-LCUIJRPUSA-N
MW450.49 g/mol
LogP4.87
Rot. Bonds5

About (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589038) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589038
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccccn1
InChIInChI=1S/C28H22N2O4/c1-34-23-12-5-4-10-21(23)17-30-25(22-11-6-7-15-29-22)24(27(32)28(30)33)26(31)20-14-13-18-8-2-3-9-19(18)16-20/h2-16,25,31H,17H2,1H3/b26-24-
InChIKeyCMEZWJGXTRGCCK-LCUIJRPUSA-N
XLogP4.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627673
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589004
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588980
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627440
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627467
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590238
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627214
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597937
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590343
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590215

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589038) is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccccn1.
What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is CMEZWJGXTRGCCK-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-34-23-12-5-4-10-21(23)17-30-25(22-11-6-7-15-29-22)24(27(32)28(30)33)26(31)20-14-13-18-8-2-3-9-19(18)16-20/h2-16,25,31H,17H2,1H3/b26-24-.
What are the key properties of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 450.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).