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

C28H22N2O4 — CID 108576533

IUPAC(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccn2)cc1
InChIInChI=1S/C28H22N2O4/c1-34-21-14-12-19(13-15-21)25-24(26(31)23-11-6-8-18-7-2-3-10-22(18)23)27(32)28(33)30(25)17-20-9-4-5-16-29-20/h2-16,25,31H,17H2,1H3/b26-24-
InChIKeyIPHMZELDKFKWJC-LCUIJRPUSA-N
MW450.49 g/mol
LogP4.87
Rot. Bonds5

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108576533) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108576533
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccn2)cc1
InChIInChI=1S/C28H22N2O4/c1-34-21-14-12-19(13-15-21)25-24(26(31)23-11-6-8-18-7-2-3-10-22(18)23)27(32)28(33)30(25)17-20-9-4-5-16-29-20/h2-16,25,31H,17H2,1H3/b26-24-
InChIKeyIPHMZELDKFKWJC-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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581397
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576513
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576535
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576521
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576536
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576528
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576499
(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
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576537
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578117
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634357

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108576533) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccn2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is IPHMZELDKFKWJC-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-34-21-14-12-19(13-15-21)25-24(26(31)23-11-6-8-18-7-2-3-10-22(18)23)27(32)28(33)30(25)17-20-9-4-5-16-29-20/h2-16,25,31H,17H2,1H3/b26-24-.
What are the key properties of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-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-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).