1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H24BrNO6 — CID 4223306

IUPAC1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H24BrNO6/c1-15-5-8-17(13-21(15)28)29-24(20-12-11-19(34-3)14-22(20)35-4)23(26(31)27(29)32)25(30)16-6-9-18(33-2)10-7-16/h5-14,24,30H,1-4H3
InChIKeySZPITBUVNRUWLC-UHFFFAOYSA-N
MW538.39 g/mol
LogP5.41
Rot. Bonds6

About 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4223306) has the molecular formula C27H24BrNO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID4223306
Molecular FormulaC27H24BrNO6
Molecular Weight538.39 g/mol
Exact Mass537.08
IUPAC Name1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H24BrNO6/c1-15-5-8-17(13-21(15)28)29-24(20-12-11-19(34-3)14-22(20)35-4)23(26(31)27(29)32)25(30)16-6-9-18(33-2)10-7-16/h5-14,24,30H,1-4H3
InChIKeySZPITBUVNRUWLC-UHFFFAOYSA-N
XLogP5.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
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

(4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5292791
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
(4Z)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292693
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 41032632
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6082982
(4E)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6063291
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575898
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4671636
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 40616410
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579106
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606535

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 4223306) is 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SZPITBUVNRUWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO6/c1-15-5-8-17(13-21(15)28)29-24(20-12-11-19(34-3)14-22(20)35-4)23(26(31)27(29)32)25(30)16-6-9-18(33-2)10-7-16/h5-14,24,30H,1-4H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 538.39 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4223306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).