(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H28N2O7 — CID 6133257

IUPAC(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C26H28N2O7/c1-32-19-5-3-2-4-18(19)23-22(24(29)17-6-7-20-21(16-17)35-15-14-34-20)25(30)26(31)28(23)9-8-27-10-12-33-13-11-27/h2-7,16,23,29H,8-15H2,1H3/b24-22+
InChIKeyJPDWEQPFCXEDIR-ZNTNEXAZSA-N
MW480.52 g/mol
LogP2.22
Rot. Bonds6

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6133257) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID6133257
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C26H28N2O7/c1-32-19-5-3-2-4-18(19)23-22(24(29)17-6-7-20-21(16-17)35-15-14-34-20)25(30)26(31)28(23)9-8-27-10-12-33-13-11-27/h2-7,16,23,29H,8-15H2,1H3/b24-22+
InChIKeyJPDWEQPFCXEDIR-ZNTNEXAZSA-N
XLogP2.22
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28747919
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5441463
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 27305925
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 27885364
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3631353
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389280
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389255
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28587435
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6052608
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811955
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3149011
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387757

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6133257) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN1CCOCC1.
What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is JPDWEQPFCXEDIR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-32-19-5-3-2-4-18(19)23-22(24(29)17-6-7-20-21(16-17)35-15-14-34-20)25(30)26(31)28(23)9-8-27-10-12-33-13-11-27/h2-7,16,23,29H,8-15H2,1H3/b24-22+.
What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 480.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6133257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).