(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C26H30N2O6 — CID 98374846

IUPAC(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1
InChIInChI=1S/C26H30N2O6/c1-16-4-6-21(33-16)23-22(24(29)18-5-7-20-19(15-18)14-17(2)34-20)25(30)26(31)28(23)9-3-8-27-10-12-32-13-11-27/h4-7,15,17,23,29H,3,8-14H2,1-2H3/b24-22+/t17-,23+/m1/s1
InChIKeySAVYPMXJICCMAN-DTHYWBCPSA-N
MW466.53 g/mol
LogP3.06
Rot. Bonds6

About (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98374846) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98374846
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1
InChIInChI=1S/C26H30N2O6/c1-16-4-6-21(33-16)23-22(24(29)18-5-7-20-19(15-18)14-17(2)34-20)25(30)26(31)28(23)9-3-8-27-10-12-32-13-11-27/h4-7,15,17,23,29H,3,8-14H2,1-2H3/b24-22+/t17-,23+/m1/s1
InChIKeySAVYPMXJICCMAN-DTHYWBCPSA-N
XLogP3.06
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.06
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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6132815
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4249113
3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7509893
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4863991
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3714747
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3271458
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98316072
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98353506
2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7562434
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6016633
(4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6132817
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98340619

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98374846) is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)o1.
What is the InChIKey of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is SAVYPMXJICCMAN-DTHYWBCPSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-16-4-6-21(33-16)23-22(24(29)18-5-7-20-19(15-18)14-17(2)34-20)25(30)26(31)28(23)9-3-8-27-10-12-32-13-11-27/h4-7,15,17,23,29H,3,8-14H2,1-2H3/b24-22+/t17-,23+/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 466.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).