(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C22H23ClN2O4 — CID 26412388

IUPAC(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCNCCO)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C22H23ClN2O4/c23-17-9-7-15(8-10-17)19-18(20(27)16-5-2-1-3-6-16)21(28)22(29)25(19)13-4-11-24-12-14-26/h1-3,5-10,19,24,26-27H,4,11-14H2/t19-/m0/s1
InChIKeyKGWRZMWVMDXZGL-IBGZPJMESA-N
MW414.89 g/mol
LogP2.73
Rot. Bonds8

About (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 26412388) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID26412388
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCNCCO)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C22H23ClN2O4/c23-17-9-7-15(8-10-17)19-18(20(27)16-5-2-1-3-6-16)21(28)22(29)25(19)13-4-11-24-12-14-26/h1-3,5-10,19,24,26-27H,4,11-14H2/t19-/m0/s1
InChIKeyKGWRZMWVMDXZGL-IBGZPJMESA-N
XLogP2.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.73
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
(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione
CID 16763484
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 73325348
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 16762385
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
(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
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
(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
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 26412388) is (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(CCCNCCO)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KGWRZMWVMDXZGL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-17-9-7-15(8-10-17)19-18(20(27)16-5-2-1-3-6-16)21(28)22(29)25(19)13-4-11-24-12-14-26/h1-3,5-10,19,24,26-27H,4,11-14H2/t19-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 414.89 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-1-[3-(2-hydroxyethylamino)propyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 26412388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).