(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H20N2O5 — CID 1082476

IUPAC(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1
InChIInChI=1S/C23H20N2O5/c1-2-29-17-8-3-7-16(12-17)21(26)19-20(18-9-5-11-30-18)25(23(28)22(19)27)14-15-6-4-10-24-13-15/h3-13,20,26H,2,14H2,1H3/t20-/m1/s1
InChIKeyWDAVSSZZPQVKON-HXUWFJFHSA-N
MW404.42 g/mol
LogP3.70
Rot. Bonds6

About (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1082476) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1082476
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1
InChIInChI=1S/C23H20N2O5/c1-2-29-17-8-3-7-16(12-17)21(26)19-20(18-9-5-11-30-18)25(23(28)22(19)27)14-15-6-4-10-24-13-15/h3-13,20,26H,2,14H2,1H3/t20-/m1/s1
InChIKeyWDAVSSZZPQVKON-HXUWFJFHSA-N
XLogP3.70
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.70
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,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98324760
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98324758
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3351397
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108642880
5-(3-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304772
5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3962887
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108656178
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1082470
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082491
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608538
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3302513
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828404

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1082476) is (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1.
What is the InChIKey of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is WDAVSSZZPQVKON-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-2-29-17-8-3-7-16(12-17)21(26)19-20(18-9-5-11-30-18)25(23(28)22(19)27)14-15-6-4-10-24-13-15/h3-13,20,26H,2,14H2,1H3/t20-/m1/s1.
What are the key properties of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 404.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1082476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).