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

C28H26BrNO5 — CID 108689251

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26BrNO5/c1-4-35-22-10-5-18(6-11-22)16-30-25(19-7-12-21(34-3)13-8-19)24(27(32)28(30)33)26(31)20-9-14-23(29)17(2)15-20/h5-15,25,31H,4,16H2,1-3H3/b26-24-
InChIKeyLTZFVCWTRMEHLK-LCUIJRPUSA-N
MW536.42 g/mol
LogP5.79
Rot. Bonds7

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689251) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108689251
Molecular FormulaC28H26BrNO5
Molecular Weight536.42 g/mol
Exact Mass535.10
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26BrNO5/c1-4-35-22-10-5-18(6-11-22)16-30-25(19-7-12-21(34-3)13-8-19)24(27(32)28(30)33)26(31)20-9-14-23(29)17(2)15-20/h5-15,25,31H,4,16H2,1-3H3/b26-24-
InChIKeyLTZFVCWTRMEHLK-LCUIJRPUSA-N
XLogP5.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689288
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689311
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693141
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108635708
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693084
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693078
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594719
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689484
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719526
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689251) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LTZFVCWTRMEHLK-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26BrNO5/c1-4-35-22-10-5-18(6-11-22)16-30-25(19-7-12-21(34-3)13-8-19)24(27(32)28(30)33)26(31)20-9-14-23(29)17(2)15-20/h5-15,25,31H,4,16H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.42 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).