methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C23H23ClN2O6 — CID 92823353

IUPACmethyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNCCO)cc1
InChIInChI=1S/C23H23ClN2O6/c1-32-23(31)16-4-2-14(3-5-16)19-18(20(28)15-6-8-17(24)9-7-15)21(29)22(30)26(19)12-10-25-11-13-27/h2-9,19,25,27-28H,10-13H2,1H3/t19-/m1/s1
InChIKeyKUHVCGPSPHFEPY-LJQANCHMSA-N
MW458.90 g/mol
LogP2.13
Rot. Bonds8

About methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 92823353) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID92823353
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Namemethyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNCCO)cc1
InChIInChI=1S/C23H23ClN2O6/c1-32-23(31)16-4-2-14(3-5-16)19-18(20(28)15-6-8-17(24)9-7-15)21(29)22(30)26(19)12-10-25-11-13-27/h2-9,19,25,27-28H,10-13H2,1H3/t19-/m1/s1
InChIKeyKUHVCGPSPHFEPY-LJQANCHMSA-N
XLogP2.13
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 17037973
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6017152
(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]pyrrolidine-2,3-dione
CID 16763484
(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)-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
(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
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 51855467
(4Z)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6161755
(5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]pyrrolidine-2,3-dione
CID 26370643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 92823353) is methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNCCO)cc1.
What is the InChIKey of methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is KUHVCGPSPHFEPY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-32-23(31)16-4-2-14(3-5-16)19-18(20(28)15-6-8-17(24)9-7-15)21(29)22(30)26(19)12-10-25-11-13-27/h2-9,19,25,27-28H,10-13H2,1H3/t19-/m1/s1.
What are the key properties of methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 458.90 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 92823353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).