1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C29H29NO4 — CID 5208123

IUPAC1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C)cc2)c1
InChIInChI=1S/C29H29NO4/c1-3-4-17-34-24-12-8-11-23(18-24)27(31)25-26(22-15-13-20(2)14-16-22)30(29(33)28(25)32)19-21-9-6-5-7-10-21/h5-16,18,26,31H,3-4,17,19H2,1-2H3
InChIKeyYUOTXCWXWSCATE-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.80
Rot. Bonds8

About 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 5208123) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID5208123
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C)cc2)c1
InChIInChI=1S/C29H29NO4/c1-3-4-17-34-24-12-8-11-23(18-24)27(31)25-26(22-15-13-20(2)14-16-22)30(29(33)28(25)32)19-21-9-6-5-7-10-21/h5-16,18,26,31H,3-4,17,19H2,1-2H3
InChIKeyYUOTXCWXWSCATE-UHFFFAOYSA-N
XLogP5.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6301683
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304776
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3312281
(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6301615
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6170304
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314116
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4711030
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314256
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057
1-benzyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397770
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544
1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3401767

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 5208123) is 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C)cc2)c1.
What is the InChIKey of 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is YUOTXCWXWSCATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-3-4-17-34-24-12-8-11-23(18-24)27(31)25-26(22-15-13-20(2)14-16-22)30(29(33)28(25)32)19-21-9-6-5-7-10-21/h5-16,18,26,31H,3-4,17,19H2,1-2H3.
What are the key properties of 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5208123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).