4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O4 — CID 3304776

IUPAC4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-3-14-33-22-8-4-7-21(15-22)25(30)23-24(20-11-9-18(2)10-12-20)29(27(32)26(23)31)17-19-6-5-13-28-16-19/h4-13,15-16,24,30H,3,14,17H2,1-2H3
InChIKeyZREGWFPBWVKNPO-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.80
Rot. Bonds7

About 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3304776) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3304776
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-3-14-33-22-8-4-7-21(15-22)25(30)23-24(20-11-9-18(2)10-12-20)29(27(32)26(23)31)17-19-6-5-13-28-16-19/h4-13,15-16,24,30H,3,14,17H2,1-2H3
InChIKeyZREGWFPBWVKNPO-UHFFFAOYSA-N
XLogP4.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.80
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

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314116
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3302513
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3312281
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314256
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3316291
1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5208123
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304777
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108642880
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579804
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3304776) is 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C)cc2)c1.
What is the InChIKey of 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ZREGWFPBWVKNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-14-33-22-8-4-7-21(15-22)25(30)23-24(20-11-9-18(2)10-12-20)29(27(32)26(23)31)17-19-6-5-13-28-16-19/h4-13,15-16,24,30H,3,14,17H2,1-2H3.
What are the key properties of 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3304776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).