(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

C26H31IN2O3 — CID 6267545

IUPAC(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(I)cc1
InChIInChI=1S/C26H31IN2O3/c1-5-28(6-2)14-7-15-29-23(19-10-12-20(27)13-11-19)22(25(31)26(29)32)24(30)21-16-17(3)8-9-18(21)4/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22+
InChIKeyIBOUVWBQLAAXPY-ZNTNEXAZSA-N
MW546.45 g/mol
LogP5.06
Rot. Bonds8

About (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione (PubChem CID 6267545) has the molecular formula C26H31IN2O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
PubChem CID6267545
Molecular FormulaC26H31IN2O3
Molecular Weight546.45 g/mol
Exact Mass546.14
IUPAC Name(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(I)cc1
InChIInChI=1S/C26H31IN2O3/c1-5-28(6-2)14-7-15-29-23(19-10-12-20(27)13-11-19)22(25(31)26(29)32)24(30)21-16-17(3)8-9-18(21)4/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22+
InChIKeyIBOUVWBQLAAXPY-ZNTNEXAZSA-N
XLogP5.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 55.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267397
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6267458
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6123322
(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267471
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6123392
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 4120455
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6122970

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione (CID 6267545) is (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(I)cc1.
What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?
The InChIKey is IBOUVWBQLAAXPY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31IN2O3/c1-5-28(6-2)14-7-15-29-23(19-10-12-20(27)13-11-19)22(25(31)26(29)32)24(30)21-16-17(3)8-9-18(21)4/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22+.
What are the key properties of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione has a molecular weight of 546.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).