(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C23H25BrN2O3 — CID 1296875

IUPAC(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1
InChIInChI=1S/C23H25BrN2O3/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(24)13-16)26(11-10-25(3)4)23(29)22(19)28/h5-9,12-13,20,27H,10-11H2,1-4H3/t20-/m1/s1
InChIKeyQEQZCZTVHHZVFG-HXUWFJFHSA-N
MW457.37 g/mol
LogP4.05
Rot. Bonds5

About (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 1296875) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID1296875
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1
InChIInChI=1S/C23H25BrN2O3/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(24)13-16)26(11-10-25(3)4)23(29)22(19)28/h5-9,12-13,20,27H,10-11H2,1-4H3/t20-/m1/s1
InChIKeyQEQZCZTVHHZVFG-HXUWFJFHSA-N
XLogP4.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.05
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

(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597152
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620090
[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611141
(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6123814
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108648511
(5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 40922469
5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3965598
5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 2935340
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 1296875) is (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1.
What is the InChIKey of (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is QEQZCZTVHHZVFG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(24)13-16)26(11-10-25(3)4)23(29)22(19)28/h5-9,12-13,20,27H,10-11H2,1-4H3/t20-/m1/s1.
What are the key properties of (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 457.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1296875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).