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

C24H22N2O5 — CID 98324760

IUPAC(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C24H22N2O5/c1-2-12-30-18-9-7-17(8-10-18)22(27)20-21(19-6-4-13-31-19)26(24(29)23(20)28)15-16-5-3-11-25-14-16/h3-11,13-14,21,27H,2,12,15H2,1H3/b22-20+/t21-/m1/s1
InChIKeyYBKKFCWXAVTFAN-JBCNATCCSA-N
MW418.45 g/mol
LogP4.09
Rot. Bonds7

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

(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98324760) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98324760
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C24H22N2O5/c1-2-12-30-18-9-7-17(8-10-18)22(27)20-21(19-6-4-13-31-19)26(24(29)23(20)28)15-16-5-3-11-25-14-16/h3-11,13-14,21,27H,2,12,15H2,1H3/b22-20+/t21-/m1/s1
InChIKeyYBKKFCWXAVTFAN-JBCNATCCSA-N
XLogP4.09
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98324758
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189565
5-(furan-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 75098438
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3962887
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1082476
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98321352
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812579
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6222668
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40927139
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40916624

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98324760) is (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1.
What is the InChIKey of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YBKKFCWXAVTFAN-JBCNATCCSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-2-12-30-18-9-7-17(8-10-18)22(27)20-21(19-6-4-13-31-19)26(24(29)23(20)28)15-16-5-3-11-25-14-16/h3-11,13-14,21,27H,2,12,15H2,1H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 418.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98324760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).