(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione

C30H39NO5 — CID 108585772

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C30H39NO5/c1-7-9-10-18-36-22-14-11-20(12-15-22)26-25(28(33)29(34)31(26)17-8-2)27(32)23-19-21(30(3,4)5)13-16-24(23)35-6/h11-16,19,26,32H,7-10,17-18H2,1-6H3/b27-25+
InChIKeyIWZMYFPMXQKRQC-IMVLJIQESA-N
MW493.64 g/mol
LogP6.39
Rot. Bonds10

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108585772) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108585772
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C30H39NO5/c1-7-9-10-18-36-22-14-11-20(12-15-22)26-25(28(33)29(34)31(26)17-8-2)27(32)23-19-21(30(3,4)5)13-16-24(23)35-6/h11-16,19,26,32H,7-10,17-18H2,1-6H3/b27-25+
InChIKeyIWZMYFPMXQKRQC-IMVLJIQESA-N
XLogP6.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-5-(4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108612891
[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663509
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617819
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643293
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620665
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635635
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637741
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691514
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620813
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612851
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585845

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108585772) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is IWZMYFPMXQKRQC-IMVLJIQESA-N. The full InChI is InChI=1S/C30H39NO5/c1-7-9-10-18-36-22-14-11-20(12-15-22)26-25(28(33)29(34)31(26)17-8-2)27(32)23-19-21(30(3,4)5)13-16-24(23)35-6/h11-16,19,26,32H,7-10,17-18H2,1-6H3/b27-25+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 493.64 g/mol, XLogP of 6.39, 10 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-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).