(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione

C23H24BrNO4 — CID 108635708

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C23H24BrNO4/c1-4-12-25-20(15-6-9-17(10-7-15)29-5-2)19(22(27)23(25)28)21(26)16-8-11-18(24)14(3)13-16/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-
InChIKeyLVICRPPJGYSAPC-VZCXRCSSSA-N
MW458.35 g/mol
LogP4.99
Rot. Bonds6

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108635708) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108635708
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C23H24BrNO4/c1-4-12-25-20(15-6-9-17(10-7-15)29-5-2)19(22(27)23(25)28)21(26)16-8-11-18(24)14(3)13-16/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-
InChIKeyLVICRPPJGYSAPC-VZCXRCSSSA-N
XLogP4.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624762
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594719
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689251
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635765
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613831
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108635725
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635685
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624803
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635502
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108641620

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108635708) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(OCC)cc1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is LVICRPPJGYSAPC-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-4-12-25-20(15-6-9-17(10-7-15)29-5-2)19(22(27)23(25)28)21(26)16-8-11-18(24)14(3)13-16/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 458.35 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108635708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).