1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C32H35NO5 — CID 5089580

IUPAC1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C32H35NO5/c1-20(2)15-16-38-26-14-13-24(18-27(26)37-5)29-28(30(34)25-17-21(3)11-12-22(25)4)31(35)32(36)33(29)19-23-9-7-6-8-10-23/h6-14,17-18,20,29,34H,15-16,19H2,1-5H3
InChIKeySXHWTIZJLYFSBO-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.36
Rot. Bonds9

About 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 5089580) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID5089580
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C32H35NO5/c1-20(2)15-16-38-26-14-13-24(18-27(26)37-5)29-28(30(34)25-17-21(3)11-12-22(25)4)31(35)32(36)33(29)19-23-9-7-6-8-10-23/h6-14,17-18,20,29,34H,15-16,19H2,1-5H3
InChIKeySXHWTIZJLYFSBO-UHFFFAOYSA-N
XLogP6.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.36
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-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3551969
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5089574
(4E,5R)-1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98511997
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
(4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 98323476
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3381383
1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4634675
1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4512549
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3551973
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6266994
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 6117853
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4695835

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 5089580) is 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C.
What is the InChIKey of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is SXHWTIZJLYFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-20(2)15-16-38-26-14-13-24(18-27(26)37-5)29-28(30(34)25-17-21(3)11-12-22(25)4)31(35)32(36)33(29)19-23-9-7-6-8-10-23/h6-14,17-18,20,29,34H,15-16,19H2,1-5H3.
What are the key properties of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5089580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).