(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C25H25Cl2NO5 — CID 108664628

IUPAC(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C25H25Cl2NO5/c1-4-6-10-28-21(15-8-7-9-17(12-15)33-11-5-2)20(23(30)25(28)31)22(29)18-13-16(26)14-19(27)24(18)32-3/h5,7-9,12-14,21,29H,2,4,6,10-11H2,1,3H3/b22-20+
InChIKeyBSEPFFZROFOHOX-LSDHQDQOSA-N
MW490.38 g/mol
LogP5.79
Rot. Bonds9

About (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664628) has the molecular formula C25H25Cl2NO5 and a molecular weight of 490.38 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664628
Molecular FormulaC25H25Cl2NO5
Molecular Weight490.38 g/mol
Exact Mass489.11
IUPAC Name(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C25H25Cl2NO5/c1-4-6-10-28-21(15-8-7-9-17(12-15)33-11-5-2)20(23(30)25(28)31)22(29)18-13-16(26)14-19(27)24(18)32-3/h5,7-9,12-14,21,29H,2,4,6,10-11H2,1,3H3/b22-20+
InChIKeyBSEPFFZROFOHOX-LSDHQDQOSA-N
XLogP5.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.38
LogP ≤ 55.79
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664652
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108648588
(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664852
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664669
(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620751
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664658
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664680
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614800
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664623
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636791
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644206
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664616

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 108664628) is (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2CCCC)c1.
What is the InChIKey of (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BSEPFFZROFOHOX-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H25Cl2NO5/c1-4-6-10-28-21(15-8-7-9-17(12-15)33-11-5-2)20(23(30)25(28)31)22(29)18-13-16(26)14-19(27)24(18)32-3/h5,7-9,12-14,21,29H,2,4,6,10-11H2,1,3H3/b22-20+.
What are the key properties of (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.38 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).