5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C24H26Cl2N2O3 — CID 2935340

IUPAC5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H26Cl2N2O3/c1-14-6-7-15(2)17(12-14)22(29)20-21(16-8-9-18(25)19(26)13-16)28(24(31)23(20)30)11-5-10-27(3)4/h6-9,12-13,21,29H,5,10-11H2,1-4H3
InChIKeyRBBBYIANWUXBOF-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.98
Rot. Bonds6

About 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 2935340) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID2935340
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H26Cl2N2O3/c1-14-6-7-15(2)17(12-14)22(29)20-21(16-8-9-18(25)19(26)13-16)28(24(31)23(20)30)11-5-10-27(3)4/h6-9,12-13,21,29H,5,10-11H2,1-4H3
InChIKeyRBBBYIANWUXBOF-UHFFFAOYSA-N
XLogP4.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.98
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)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597152
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967
(4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286907
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4Z)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6200661
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 73264073
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 3153256
(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695228

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 2935340) is 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is RBBBYIANWUXBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-14-6-7-15(2)17(12-14)22(29)20-21(16-8-9-18(25)19(26)13-16)28(24(31)23(20)30)11-5-10-27(3)4/h6-9,12-13,21,29H,5,10-11H2,1-4H3.
What are the key properties of 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 461.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2935340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).