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

C23H25ClN2O5 — CID 16762385

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCNCCO)cc1
InChIInChI=1S/C23H25ClN2O5/c1-31-18-9-5-15(6-10-18)20-19(21(28)16-3-7-17(24)8-4-16)22(29)23(30)26(20)13-2-11-25-12-14-27/h3-10,20,25,27-28H,2,11-14H2,1H3/b21-19-
InChIKeyJTTISKOUTNBZJV-VZCXRCSSSA-N
MW444.92 g/mol
LogP2.74
Rot. Bonds9

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 16762385) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID16762385
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCNCCO)cc1
InChIInChI=1S/C23H25ClN2O5/c1-31-18-9-5-15(6-10-18)20-19(21(28)16-3-7-17(24)8-4-16)22(29)23(30)26(20)13-2-11-25-12-14-27/h3-10,20,25,27-28H,2,11-14H2,1H3/b21-19-
InChIKeyJTTISKOUTNBZJV-VZCXRCSSSA-N
XLogP2.74
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 73325348
(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)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6161755
(5S)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 92823341
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 75686672
methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 92823353
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381239

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 16762385) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCNCCO)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JTTISKOUTNBZJV-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-31-18-9-5-15(6-10-18)20-19(21(28)16-3-7-17(24)8-4-16)22(29)23(30)26(20)13-2-11-25-12-14-27/h3-10,20,25,27-28H,2,11-14H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 444.92 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 16762385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).