(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C24H21NO5 — CID 98386331

IUPAC(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C24H21NO5/c1-2-29-18-12-10-16(11-13-18)21-20(22(26)17-7-4-3-5-8-17)23(27)24(28)25(21)15-19-9-6-14-30-19/h3-14,21,26H,2,15H2,1H3/b22-20+/t21-/m1/s1
InChIKeyAONUEEPKICCRQD-JBCNATCCSA-N
MW403.43 g/mol
LogP4.30
Rot. Bonds6

About (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98386331) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98386331
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C24H21NO5/c1-2-29-18-12-10-16(11-13-18)21-20(22(26)17-7-4-3-5-8-17)23(27)24(28)25(21)15-19-9-6-14-30-19/h3-14,21,26H,2,15H2,1H3/b22-20+/t21-/m1/s1
InChIKeyAONUEEPKICCRQD-JBCNATCCSA-N
XLogP4.30
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4631387
5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2935456
(4Z)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595259
5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3318274
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1295695
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120865
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595258
(4E,5S)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98331737
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627236
(4E)-5-(3-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6120969
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 1307510

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 98386331) is (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is AONUEEPKICCRQD-JBCNATCCSA-N. The full InChI is InChI=1S/C24H21NO5/c1-2-29-18-12-10-16(11-13-18)21-20(22(26)17-7-4-3-5-8-17)23(27)24(28)25(21)15-19-9-6-14-30-19/h3-14,21,26H,2,15H2,1H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 403.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98386331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).