(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C28H27NO4 — CID 108597321

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc3ccccc23)cc1C
InChIInChI=1S/C28H27NO4/c1-17-12-13-20(15-18(17)2)26(30)24-25(23-11-5-8-19-7-3-4-10-22(19)23)29(28(32)27(24)31)16-21-9-6-14-33-21/h3-5,7-8,10-13,15,21,25,30H,6,9,14,16H2,1-2H3/b26-24-
InChIKeyPPUZJMLFHLHGDU-LCUIJRPUSA-N
MW441.53 g/mol
LogP5.06
Rot. Bonds4

About (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108597321) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108597321
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc3ccccc23)cc1C
InChIInChI=1S/C28H27NO4/c1-17-12-13-20(15-18(17)2)26(30)24-25(23-11-5-8-19-7-3-4-10-22(19)23)29(28(32)27(24)31)16-21-9-6-14-33-21/h3-5,7-8,10-13,15,21,25,30H,6,9,14,16H2,1-2H3/b26-24-
InChIKeyPPUZJMLFHLHGDU-LCUIJRPUSA-N
XLogP5.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597342
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597365
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6135650
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597359
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597297
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651349
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597299
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651370
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645144
(5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125670
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6050391
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125721

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108597321) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc3ccccc23)cc1C.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PPUZJMLFHLHGDU-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO4/c1-17-12-13-20(15-18(17)2)26(30)24-25(23-11-5-8-19-7-3-4-10-22(19)23)29(28(32)27(24)31)16-21-9-6-14-33-21/h3-5,7-8,10-13,15,21,25,30H,6,9,14,16H2,1-2H3/b26-24-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108597321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).