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

C29H24N2O4 — CID 108593749

IUPAC(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccncc2)cc1C
InChIInChI=1S/C29H24N2O4/c1-17-16-24(35-3)18(2)15-22(17)27(32)25-26(20-11-13-30-14-12-20)31(29(34)28(25)33)23-10-6-8-19-7-4-5-9-21(19)23/h4-16,26,32H,1-3H3/b27-25+
InChIKeySQTRGIJWOKXNNL-IMVLJIQESA-N
MW464.52 g/mol
LogP5.49
Rot. Bonds4

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

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593749) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593749
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccncc2)cc1C
InChIInChI=1S/C29H24N2O4/c1-17-16-24(35-3)18(2)15-22(17)27(32)25-26(20-11-13-30-14-12-20)31(29(34)28(25)33)23-10-6-8-19-7-4-5-9-21(19)23/h4-16,26,32H,1-3H3/b27-25+
InChIKeySQTRGIJWOKXNNL-IMVLJIQESA-N
XLogP5.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.49
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

(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-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630129
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633557
(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]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677444
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593053
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632774
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591695
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579093
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633884
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633600

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593749) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccncc2)cc1C.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is SQTRGIJWOKXNNL-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N2O4/c1-17-16-24(35-3)18(2)15-22(17)27(32)25-26(20-11-13-30-14-12-20)31(29(34)28(25)33)23-10-6-8-19-7-4-5-9-21(19)23/h4-16,26,32H,1-3H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 464.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).