(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H24N2O5 — CID 18828342

IUPAC(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H24N2O5/c1-35-23-7-3-6-21(15-23)26-25(28(33)29(34)31(26)17-18-5-4-12-30-16-18)27(32)22-9-8-20-14-24(36-2)11-10-19(20)13-22/h3-16,26,32H,17H2,1-2H3/b27-25+
InChIKeyLYZJDIMYCCRZPQ-IMVLJIQESA-N
MW480.52 g/mol
LogP4.87
Rot. Bonds6

About (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 18828342) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID18828342
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H24N2O5/c1-35-23-7-3-6-21(15-23)26-25(28(33)29(34)31(26)17-18-5-4-12-30-16-18)27(32)22-9-8-20-14-24(36-2)11-10-19(20)13-22/h3-16,26,32H,17H2,1-2H3/b27-25+
InChIKeyLYZJDIMYCCRZPQ-IMVLJIQESA-N
XLogP4.87
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.87
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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578220
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98323741
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828341
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4511968
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630943
5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3297096
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828674
5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3788360

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 18828342) is (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is LYZJDIMYCCRZPQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N2O5/c1-35-23-7-3-6-21(15-23)26-25(28(33)29(34)31(26)17-18-5-4-12-30-16-18)27(32)22-9-8-20-14-24(36-2)11-10-19(20)13-22/h3-16,26,32H,17H2,1-2H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 480.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18828342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).