(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C28H29NO4S — CID 108610479

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2sccc2C)cc1
InChIInChI=1S/C28H29NO4S/c1-16-7-8-18(28(3,4)5)15-21(16)24(30)22-23(26-17(2)13-14-34-26)29(27(32)25(22)31)19-9-11-20(33-6)12-10-19/h7-15,23,30H,1-6H3/b24-22+
InChIKeyIZIDIZQAWBHJAR-ZNTNEXAZSA-N
MW475.61 g/mol
LogP6.30
Rot. Bonds4

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108610479) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108610479
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2sccc2C)cc1
InChIInChI=1S/C28H29NO4S/c1-16-7-8-18(28(3,4)5)15-21(16)24(30)22-23(26-17(2)13-14-34-26)29(27(32)25(22)31)19-9-11-20(33-6)12-10-19/h7-15,23,30H,1-6H3/b24-22+
InChIKeyIZIDIZQAWBHJAR-ZNTNEXAZSA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.30
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-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686908
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687267
(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687280
2-[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108665788
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610447
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610648
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4E)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686983
(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686929
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610451
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610417
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610496

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108610479) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2sccc2C)cc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IZIDIZQAWBHJAR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-16-7-8-18(28(3,4)5)15-21(16)24(30)22-23(26-17(2)13-14-34-26)29(27(32)25(22)31)19-9-11-20(33-6)12-10-19/h7-15,23,30H,1-6H3/b24-22+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 475.61 g/mol, XLogP of 6.30, 4 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-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).