(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C22H23ClN2O6 — CID 98356103

IUPAC(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1
InChIInChI=1S/C22H23ClN2O6/c1-29-16-5-4-14(23)13-15(16)20(26)18-19(17-3-2-10-31-17)25(22(28)21(18)27)7-6-24-8-11-30-12-9-24/h2-5,10,13,19,26H,6-9,11-12H2,1H3/b20-18+/t19-/m0/s1
InChIKeyIVOKPFFPOWDHBI-WOOAAIBNSA-N
MW446.89 g/mol
LogP2.70
Rot. Bonds6

About (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98356103) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID98356103
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Name(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1
InChIInChI=1S/C22H23ClN2O6/c1-29-16-5-4-14(23)13-15(16)20(26)18-19(17-3-2-10-31-17)25(22(28)21(18)27)7-6-24-8-11-30-12-9-24/h2-5,10,13,19,26H,6-9,11-12H2,1H3/b20-18+/t19-/m0/s1
InChIKeyIVOKPFFPOWDHBI-WOOAAIBNSA-N
XLogP2.70
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98359288
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 647021
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1082545
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1236741
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447569
(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98354126
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108656678
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836318
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18828506
(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5456171
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98387442
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98356103) is (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1.
What is the InChIKey of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is IVOKPFFPOWDHBI-WOOAAIBNSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-29-16-5-4-14(23)13-15(16)20(26)18-19(17-3-2-10-31-17)25(22(28)21(18)27)7-6-24-8-11-30-12-9-24/h2-5,10,13,19,26H,6-9,11-12H2,1H3/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 446.89 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98356103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).