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

C25H26BrNO5 — CID 108664680

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C25H26BrNO5/c1-4-6-12-27-22(16-8-7-9-18(14-16)32-13-5-2)21(24(29)25(27)30)23(28)17-10-11-20(31-3)19(26)15-17/h5,7-11,14-15,22,28H,2,4,6,12-13H2,1,3H3/b23-21+
InChIKeyCCNMVNBPQQNUGJ-XTQSDGFTSA-N
MW500.39 g/mol
LogP5.24
Rot. Bonds9

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664680) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664680
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C25H26BrNO5/c1-4-6-12-27-22(16-8-7-9-18(14-16)32-13-5-2)21(24(29)25(27)30)23(28)17-10-11-20(31-3)19(26)15-17/h5,7-11,14-15,22,28H,2,4,6,12-13H2,1,3H3/b23-21+
InChIKeyCCNMVNBPQQNUGJ-XTQSDGFTSA-N
XLogP5.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.24
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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664616
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636784
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664652
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664658
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664391
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664623
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664666
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636121
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40898596
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108578491
(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664674

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 108664680) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2CCCC)c1.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CCNMVNBPQQNUGJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-4-6-12-27-22(16-8-7-9-18(14-16)32-13-5-2)21(24(29)25(27)30)23(28)17-10-11-20(31-3)19(26)15-17/h5,7-11,14-15,22,28H,2,4,6,12-13H2,1,3H3/b23-21+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.39 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).