(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C27H25BrN2O3 — CID 108602167

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C27H25BrN2O3/c1-16(2)18-7-9-19(10-8-18)24-23(25(31)20-11-12-22(28)17(3)14-20)26(32)27(33)30(24)15-21-6-4-5-13-29-21/h4-14,16,24,31H,15H2,1-3H3/b25-23-
InChIKeyALEQYSMNGIDXQY-BZZOAKBMSA-N
MW505.41 g/mol
LogP5.90
Rot. Bonds5

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108602167) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108602167
Molecular FormulaC27H25BrN2O3
Molecular Weight505.41 g/mol
Exact Mass504.10
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C27H25BrN2O3/c1-16(2)18-7-9-19(10-8-18)24-23(25(31)20-11-12-22(28)17(3)14-20)26(32)27(33)30(24)15-21-6-4-5-13-29-21/h4-14,16,24,31H,15H2,1-3H3/b25-23-
InChIKeyALEQYSMNGIDXQY-BZZOAKBMSA-N
XLogP5.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.90
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-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108602228
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108602199
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108602173
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634377
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576537
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634390
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695278
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634374
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639954
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634314
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617140
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690918

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108602167) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(C(C)C)cc2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ALEQYSMNGIDXQY-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-16(2)18-7-9-19(10-8-18)24-23(25(31)20-11-12-22(28)17(3)14-20)26(32)27(33)30(24)15-21-6-4-5-13-29-21/h4-14,16,24,31H,15H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 505.41 g/mol, XLogP of 5.90, 5 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-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).