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

C22H23ClN2O4 — CID 17037973

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNCCO)cc1
InChIInChI=1S/C22H23ClN2O4/c1-14-2-4-15(5-3-14)19-18(20(27)16-6-8-17(23)9-7-16)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/b20-18-
InChIKeySYDODSGQEWJZKP-ZZEZOPTASA-N
MW414.89 g/mol
LogP2.65
Rot. Bonds7

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 17037973) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID17037973
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNCCO)cc1
InChIInChI=1S/C22H23ClN2O4/c1-14-2-4-15(5-3-14)19-18(20(27)16-6-8-17(23)9-7-16)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/b20-18-
InChIKeySYDODSGQEWJZKP-ZZEZOPTASA-N
XLogP2.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.65
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

methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 92823353
(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione
CID 16763484
(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
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7182438
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
(5S)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 92823341
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 75686672
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 17037973) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNCCO)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SYDODSGQEWJZKP-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-14-2-4-15(5-3-14)19-18(20(27)16-6-8-17(23)9-7-16)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 414.89 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 17037973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).