4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C24H26N2O7 — CID 4863991

IUPAC4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN2CCOCC2)o1
InChIInChI=1S/C24H26N2O7/c1-15-3-5-18(33-15)21-20(22(27)16-4-6-17-19(13-16)32-14-31-17)23(28)24(29)26(21)8-2-7-25-9-11-30-12-10-25/h3-6,13,21,27H,2,7-12,14H2,1H3
InChIKeyMRRFFXXCSQWSDX-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.46
Rot. Bonds6

About 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4863991) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID4863991
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN2CCOCC2)o1
InChIInChI=1S/C24H26N2O7/c1-15-3-5-18(33-15)21-20(22(27)16-4-6-17-19(13-16)32-14-31-17)23(28)24(29)26(21)8-2-7-25-9-11-30-12-10-25/h3-6,13,21,27H,2,7-12,14H2,1H3
InChIKeyMRRFFXXCSQWSDX-UHFFFAOYSA-N
XLogP2.46
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.46
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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2945542
(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
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447624
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375374
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 41032818
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1288805
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7897186
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4506550
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6220956
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4863975
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1288761

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4863991) is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN2CCOCC2)o1.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is MRRFFXXCSQWSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15-3-5-18(33-15)21-20(22(27)16-4-6-17-19(13-16)32-14-31-17)23(28)24(29)26(21)8-2-7-25-9-11-30-12-10-25/h3-6,13,21,27H,2,7-12,14H2,1H3.
What are the key properties of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 454.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4863991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).