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

C24H22BrN3O4 — CID 5451359

IUPAC(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1
InChIInChI=1S/C24H22BrN3O4/c1-32-19-8-3-6-17(14-19)22(29)20-21(16-5-2-7-18(25)13-16)28(24(31)23(20)30)11-4-10-27-12-9-26-15-27/h2-3,5-9,12-15,21,29H,4,10-11H2,1H3/b22-20+/t21-/m1/s1
InChIKeyKNMNPFUFZVCUCN-JBCNATCCSA-N
MW496.36 g/mol
LogP4.17
Rot. Bonds7

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

(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 5451359) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID5451359
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Name(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1
InChIInChI=1S/C24H22BrN3O4/c1-32-19-8-3-6-17(14-19)22(29)20-21(16-5-2-7-18(25)13-16)28(24(31)23(20)30)11-4-10-27-12-9-26-15-27/h2-3,5-9,12-15,21,29H,4,10-11H2,1H3/b22-20+/t21-/m1/s1
InChIKeyKNMNPFUFZVCUCN-JBCNATCCSA-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

(5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1191032
(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3364371
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3354592
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3365905
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3359780
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
(5S)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 93472813
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1050222
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082508
(4E)-5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6190519
5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336480

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 5451359) is (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1.
What is the InChIKey of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is KNMNPFUFZVCUCN-JBCNATCCSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-32-19-8-3-6-17(14-19)22(29)20-21(16-5-2-7-18(25)13-16)28(24(31)23(20)30)11-4-10-27-12-9-26-15-27/h2-3,5-9,12-15,21,29H,4,10-11H2,1H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-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 (4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5451359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).