(4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C23H27NO4S — CID 108663002

IUPAC(4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1sccc1C
InChIInChI=1S/C23H27NO4S/c1-6-7-9-24-18(22-14(3)8-10-29-22)17(20(26)23(24)27)19(25)16-12-13(2)11-15(4)21(16)28-5/h8,10-12,18,25H,6-7,9H2,1-5H3/b19-17+
InChIKeyFTQKNFDYKVFTDT-HTXNQAPBSA-N
MW413.54 g/mol
LogP4.90
Rot. Bonds6

About (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108663002) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108663002
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1sccc1C
InChIInChI=1S/C23H27NO4S/c1-6-7-9-24-18(22-14(3)8-10-29-22)17(20(26)23(24)27)19(25)16-12-13(2)11-15(4)21(16)28-5/h8,10-12,18,25H,6-7,9H2,1-5H3/b19-17+
InChIKeyFTQKNFDYKVFTDT-HTXNQAPBSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.90
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-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661533
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696496
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663149
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645967
(4Z)-1-butyl-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624256
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612819
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595550
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640680
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652332
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662831
(4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696615
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661591

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108663002) is (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1sccc1C.
What is the InChIKey of (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is FTQKNFDYKVFTDT-HTXNQAPBSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-6-7-9-24-18(22-14(3)8-10-29-22)17(20(26)23(24)27)19(25)16-12-13(2)11-15(4)21(16)28-5/h8,10-12,18,25H,6-7,9H2,1-5H3/b19-17+.
What are the key properties of (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 413.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108663002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).