(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C29H35NO4 — CID 108664669

IUPAC(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C29H35NO4/c1-7-9-15-30-25(20-11-10-12-22(17-20)34-16-8-2)24(27(32)28(30)33)26(31)23-18-21(29(4,5)6)14-13-19(23)3/h8,10-14,17-18,25,31H,2,7,9,15-16H2,1,3-6H3/b26-24+
InChIKeyAHEZWIJJRYYFIW-SHHOIMCASA-N
MW461.60 g/mol
LogP6.08
Rot. Bonds8

About (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664669) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664669
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C29H35NO4/c1-7-9-15-30-25(20-11-10-12-22(17-20)34-16-8-2)24(27(32)28(30)33)26(31)23-18-21(29(4,5)6)14-13-19(23)3/h8,10-14,17-18,25,31H,2,7,9,15-16H2,1,3-6H3/b26-24+
InChIKeyAHEZWIJJRYYFIW-SHHOIMCASA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.08
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664506
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664616
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664652
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664658
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664628
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640571
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649789
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664623
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621516
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691745
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664680
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664666

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 108664669) is (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2CCCC)c1.
What is the InChIKey of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is AHEZWIJJRYYFIW-SHHOIMCASA-N. The full InChI is InChI=1S/C29H35NO4/c1-7-9-15-30-25(20-11-10-12-22(17-20)34-16-8-2)24(27(32)28(30)33)26(31)23-18-21(29(4,5)6)14-13-19(23)3/h8,10-14,17-18,25,31H,2,7,9,15-16H2,1,3-6H3/b26-24+.
What are the key properties of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.60 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).