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

C29H24N2O5 — CID 18828341

IUPAC(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)C3c3ccccc3OC)ccc2c1
InChIInChI=1S/C29H24N2O5/c1-35-22-12-11-19-14-21(10-9-20(19)15-22)27(32)25-26(23-7-3-4-8-24(23)36-2)31(29(34)28(25)33)17-18-6-5-13-30-16-18/h3-16,26,32H,17H2,1-2H3/b27-25+
InChIKeyQRQNJNAQHJAMQF-IMVLJIQESA-N
MW480.52 g/mol
LogP4.87
Rot. Bonds6

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

(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 18828341) 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-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID18828341
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)C3c3ccccc3OC)ccc2c1
InChIInChI=1S/C29H24N2O5/c1-35-22-12-11-19-14-21(10-9-20(19)15-22)27(32)25-26(23-7-3-4-8-24(23)36-2)31(29(34)28(25)33)17-18-6-5-13-30-16-18/h3-16,26,32H,17H2,1-2H3/b27-25+
InChIKeyQRQNJNAQHJAMQF-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

(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41043361
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448867
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448858
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1168590
5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3803189
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828342
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5293058
4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3942023
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579842
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828404

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 18828341) is (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)C3c3ccccc3OC)ccc2c1.
What is the InChIKey of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QRQNJNAQHJAMQF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N2O5/c1-35-22-12-11-19-14-21(10-9-20(19)15-22)27(32)25-26(23-7-3-4-8-24(23)36-2)31(29(34)28(25)33)17-18-6-5-13-30-16-18/h3-16,26,32H,17H2,1-2H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-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-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18828341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).