(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione

C23H23Cl2NO6 — CID 41069789

IUPAC(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H23Cl2NO6/c1-2-32-16-6-3-14(4-7-16)21(28)19-20(17-8-5-15(24)13-18(17)25)26(23(30)22(19)29)9-11-31-12-10-27/h3-8,13,20,27-28H,2,9-12H2,1H3/t20-/m1/s1
InChIKeyFSQWFCPMNKEDLO-HXUWFJFHSA-N
MW480.34 g/mol
LogP3.82
Rot. Bonds9

About (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione

(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione (PubChem CID 41069789) has the molecular formula C23H23Cl2NO6 and a molecular weight of 480.34 g/mol. Its IUPAC name is (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
PubChem CID41069789
Molecular FormulaC23H23Cl2NO6
Molecular Weight480.34 g/mol
Exact Mass479.09
IUPAC Name(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H23Cl2NO6/c1-2-32-16-6-3-14(4-7-16)21(28)19-20(17-8-5-15(24)13-18(17)25)26(23(30)22(19)29)9-11-31-12-10-27/h3-8,13,20,27-28H,2,9-12H2,1H3/t20-/m1/s1
InChIKeyFSQWFCPMNKEDLO-HXUWFJFHSA-N
XLogP3.82
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3699058
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084784
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41065201
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3802033
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98382486
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98376645
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 5389582
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3821524
methyl 4-[(2S)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41078147
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 15995580

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione (CID 41069789) is (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The InChIKey is FSQWFCPMNKEDLO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23Cl2NO6/c1-2-32-16-6-3-14(4-7-16)21(28)19-20(17-8-5-15(24)13-18(17)25)26(23(30)22(19)29)9-11-31-12-10-27/h3-8,13,20,27-28H,2,9-12H2,1H3/t20-/m1/s1.
What are the key properties of (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione has a molecular weight of 480.34 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 41069789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).