(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C25H30N2O6 — CID 98378435

IUPAC(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C25H30N2O6/c1-2-14-32-19-8-6-18(7-9-19)23(28)21-22(20-5-3-15-33-20)27(25(30)24(21)29)11-4-10-26-12-16-31-17-13-26/h3,5-9,15,22,28H,2,4,10-14,16-17H2,1H3/b23-21+/t22-/m1/s1
InChIKeyBPGMDUOVNNGOIU-HOGKFDNTSA-N
MW454.52 g/mol
LogP3.21
Rot. Bonds9

About (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98378435) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98378435
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C25H30N2O6/c1-2-14-32-19-8-6-18(7-9-19)23(28)21-22(20-5-3-15-33-20)27(25(30)24(21)29)11-4-10-26-12-16-31-17-13-26/h3,5-9,15,22,28H,2,4,10-14,16-17H2,1H3/b23-21+/t22-/m1/s1
InChIKeyBPGMDUOVNNGOIU-HOGKFDNTSA-N
XLogP3.21
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.21
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-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375374
(4E,5S)-5-(furan-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387465
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447511
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98320574
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799107
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449
4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171151629
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3345307
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1236741
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40858402
(5R)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7522827

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98378435) is (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1.
What is the InChIKey of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is BPGMDUOVNNGOIU-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-2-14-32-19-8-6-18(7-9-19)23(28)21-22(20-5-3-15-33-20)27(25(30)24(21)29)11-4-10-26-12-16-31-17-13-26/h3,5-9,15,22,28H,2,4,10-14,16-17H2,1H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 454.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).