(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H29Cl2NO5 — CID 108585651

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29Cl2NO5/c1-26(2,3)17-9-7-15(8-10-17)21-20(23(31)25(32)29(21)11-6-12-33-4)22(30)16-13-18(27)24(34-5)19(28)14-16/h7-10,13-14,21,30H,6,11-12H2,1-5H3/b22-20+
InChIKeyCPRAPWMHDDAXTE-LSDHQDQOSA-N
MW506.43 g/mol
LogP5.76
Rot. Bonds7

About (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108585651) has the molecular formula C26H29Cl2NO5 and a molecular weight of 506.43 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108585651
Molecular FormulaC26H29Cl2NO5
Molecular Weight506.43 g/mol
Exact Mass505.14
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29Cl2NO5/c1-26(2,3)17-9-7-15(8-10-17)21-20(23(31)25(32)29(21)11-6-12-33-4)22(30)16-13-18(27)24(34-5)19(28)14-16/h7-10,13-14,21,30H,6,11-12H2,1-5H3/b22-20+
InChIKeyCPRAPWMHDDAXTE-LSDHQDQOSA-N
XLogP5.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.76
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)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585642
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41043325
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693337
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580132
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717318
(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620751
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585628
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585665
(5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 27349762
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585675
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585648

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108585651) is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is CPRAPWMHDDAXTE-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H29Cl2NO5/c1-26(2,3)17-9-7-15(8-10-17)21-20(23(31)25(32)29(21)11-6-12-33-4)22(30)16-13-18(27)24(34-5)19(28)14-16/h7-10,13-14,21,30H,6,11-12H2,1-5H3/b22-20+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 506.43 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108585651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).