(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C24H22BrN3O4 — CID 1050222

IUPAC(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H22BrN3O4/c1-32-19-9-5-17(6-10-19)22(29)20-21(16-3-7-18(25)8-4-16)28(24(31)23(20)30)13-2-12-27-14-11-26-15-27/h3-11,14-15,21,29H,2,12-13H2,1H3/t21-/m0/s1
InChIKeyLPPNSUKQCUDKMN-NRFANRHFSA-N
MW496.36 g/mol
LogP4.17
Rot. Bonds7

About (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 1050222) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID1050222
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Name(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H22BrN3O4/c1-32-19-9-5-17(6-10-19)22(29)20-21(16-3-7-18(25)8-4-16)28(24(31)23(20)30)13-2-12-27-14-11-26-15-27/h3-11,14-15,21,29H,2,12-13H2,1H3/t21-/m0/s1
InChIKeyLPPNSUKQCUDKMN-NRFANRHFSA-N
XLogP4.17
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.17
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

5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5447682
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5346815
methyl 4-[(2R)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27880446
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98317892
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378517
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5196130
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
(4E)-5-(4-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6191402
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 71515312
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7103403

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 1050222) is (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is LPPNSUKQCUDKMN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-32-19-9-5-17(6-10-19)22(29)20-21(16-3-7-18(25)8-4-16)28(24(31)23(20)30)13-2-12-27-14-11-26-15-27/h3-11,14-15,21,29H,2,12-13H2,1H3/t21-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 496.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1050222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).