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

C34H32N2O4 — CID 108724445

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4C)C3c3cccnc3)cc2)c1
InChIInChI=1S/C34H32N2O4/c1-21-8-6-10-27(18-21)40-26-15-13-25(14-16-26)36-30(23-9-7-17-35-20-23)29(32(38)33(36)39)31(37)28-19-24(34(3,4)5)12-11-22(28)2/h6-20,30,37H,1-5H3/b31-29+
InChIKeyZBGPCGDTDPJFFJ-OWWNRXNESA-N
MW532.64 g/mol
LogP7.41
Rot. Bonds5

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724445) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108724445
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4C)C3c3cccnc3)cc2)c1
InChIInChI=1S/C34H32N2O4/c1-21-8-6-10-27(18-21)40-26-15-13-25(14-16-26)36-30(23-9-7-17-35-20-23)29(32(38)33(36)39)31(37)28-19-24(34(3,4)5)12-11-22(28)2/h6-20,30,37H,1-5H3/b31-29+
InChIKeyZBGPCGDTDPJFFJ-OWWNRXNESA-N
XLogP7.41
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.41
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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629505
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724390
(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-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632642
(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-(4-tert-butylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593122
(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-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591761
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590742
(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-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630633
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674904

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724445) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4C)C3c3cccnc3)cc2)c1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZBGPCGDTDPJFFJ-OWWNRXNESA-N. The full InChI is InChI=1S/C34H32N2O4/c1-21-8-6-10-27(18-21)40-26-15-13-25(14-16-26)36-30(23-9-7-17-35-20-23)29(32(38)33(36)39)31(37)28-19-24(34(3,4)5)12-11-22(28)2/h6-20,30,37H,1-5H3/b31-29+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 532.64 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).