(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione

C22H22Cl2N2O4 — CID 16763484

IUPAC(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCNCCO)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O4/c23-16-6-2-14(3-7-16)19-18(20(28)15-4-8-17(24)9-5-15)21(29)22(30)26(19)12-1-10-25-11-13-27/h2-9,19,25,27-28H,1,10-13H2/b20-18-
InChIKeyBFTYWFUHIWLAJX-ZZEZOPTASA-N
MW449.33 g/mol
LogP3.39
Rot. Bonds8

About (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 16763484) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione
PubChem CID16763484
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCNCCO)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O4/c23-16-6-2-14(3-7-16)19-18(20(28)15-4-8-17(24)9-5-15)21(29)22(30)26(19)12-1-10-25-11-13-27/h2-9,19,25,27-28H,1,10-13H2/b20-18-
InChIKeyBFTYWFUHIWLAJX-ZZEZOPTASA-N
XLogP3.39
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 16762387
(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 26412388
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 16762385
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 73325348
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 17037973
methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 92823353
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione (CID 16763484) is (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCCNCCO)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione?
The InChIKey is BFTYWFUHIWLAJX-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c23-16-6-2-14(3-7-16)19-18(20(28)15-4-8-17(24)9-5-15)21(29)22(30)26(19)12-1-10-25-11-13-27/h2-9,19,25,27-28H,1,10-13H2/b20-18-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 449.33 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 16763484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).