(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H20BrNO3 — CID 98166689

IUPAC(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrNO3/c1-16-7-9-19(10-8-16)23(28)21-22(18-11-13-20(26)14-12-18)27(25(30)24(21)29)15-17-5-3-2-4-6-17/h2-14,22,28H,15H2,1H3/b23-21+/t22-/m0/s1
InChIKeyUYQMFRQRYYTMJK-MOBKVPTQSA-N
MW462.34 g/mol
LogP5.38
Rot. Bonds4

About (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98166689) has the molecular formula C25H20BrNO3 and a molecular weight of 462.34 g/mol. Its IUPAC name is (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98166689
Molecular FormulaC25H20BrNO3
Molecular Weight462.34 g/mol
Exact Mass461.06
IUPAC Name(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrNO3/c1-16-7-9-19(10-8-16)23(28)21-22(18-11-13-20(26)14-12-18)27(25(30)24(21)29)15-17-5-3-2-4-6-17/h2-14,22,28H,15H2,1H3/b23-21+/t22-/m0/s1
InChIKeyUYQMFRQRYYTMJK-MOBKVPTQSA-N
XLogP5.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27304865
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
(5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923603
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112523
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4054157
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3382072
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395176
(4E,5R)-1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98511997

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 98166689) is (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UYQMFRQRYYTMJK-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H20BrNO3/c1-16-7-9-19(10-8-16)23(28)21-22(18-11-13-20(26)14-12-18)27(25(30)24(21)29)15-17-5-3-2-4-6-17/h2-14,22,28H,15H2,1H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 462.34 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98166689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).