1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H24BrNO6 — CID 3390964

IUPAC1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C27H24BrNO6/c1-3-35-19-11-9-17(10-12-19)24(30)22-23(18-13-20(28)25(31)21(14-18)34-2)29(27(33)26(22)32)15-16-7-5-4-6-8-16/h4-14,23,30-31H,3,15H2,1-2H3
InChIKeyVUURKYQPZWVNMD-UHFFFAOYSA-N
MW538.39 g/mol
LogP5.18
Rot. Bonds7

About 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3390964) has the molecular formula C27H24BrNO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3390964
Molecular FormulaC27H24BrNO6
Molecular Weight538.39 g/mol
Exact Mass537.08
IUPAC Name1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C27H24BrNO6/c1-3-35-19-11-9-17(10-12-19)24(30)22-23(18-13-20(28)25(31)21(14-18)34-2)29(27(33)26(22)32)15-16-7-5-4-6-8-16/h4-14,23,30-31H,3,15H2,1-2H3
InChIKeyVUURKYQPZWVNMD-UHFFFAOYSA-N
XLogP5.18
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378065
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98327182
1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3389486
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599535
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1033028
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3347590
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597939
(4E)-1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6118961
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4698496

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3390964) is 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is VUURKYQPZWVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO6/c1-3-35-19-11-9-17(10-12-19)24(30)22-23(18-13-20(28)25(31)21(14-18)34-2)29(27(33)26(22)32)15-16-7-5-4-6-8-16/h4-14,23,30-31H,3,15H2,1-2H3.
What are the key properties of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 538.39 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3390964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).