(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C29H30N2O3 — CID 108629505

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccnc2)cc1C
InChIInChI=1S/C29H30N2O3/c1-17-10-12-22(14-19(17)3)31-25(20-8-7-13-30-16-20)24(27(33)28(31)34)26(32)23-15-21(29(4,5)6)11-9-18(23)2/h7-16,25,32H,1-6H3/b26-24+
InChIKeyGLHZJEJBPGVWLN-SHHOIMCASA-N
MW454.57 g/mol
LogP5.93
Rot. Bonds3

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629505) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629505
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccnc2)cc1C
InChIInChI=1S/C29H30N2O3/c1-17-10-12-22(14-19(17)3)31-25(20-8-7-13-30-16-20)24(27(33)28(31)34)26(32)23-15-21(29(4,5)6)11-9-18(23)2/h7-16,25,32H,1-6H3/b26-24+
InChIKeyGLHZJEJBPGVWLN-SHHOIMCASA-N
XLogP5.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.93
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'}

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Related Compounds

(4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673425
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591761
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724445
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591066
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630633
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593122
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629014
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632642
[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687829
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577493
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633338

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629505) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccnc2)cc1C.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is GLHZJEJBPGVWLN-SHHOIMCASA-N. The full InChI is InChI=1S/C29H30N2O3/c1-17-10-12-22(14-19(17)3)31-25(20-8-7-13-30-16-20)24(27(33)28(31)34)26(32)23-15-21(29(4,5)6)11-9-18(23)2/h7-16,25,32H,1-6H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 454.57 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).