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

C21H15N3O6 — CID 3475594

IUPAC1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccncc1
InChIInChI=1S/C21H15N3O6/c25-19(14-7-9-22-10-8-14)17-18(13-3-5-15(6-4-13)24(28)29)23(21(27)20(17)26)12-16-2-1-11-30-16/h1-11,18,25H,12H2
InChIKeyHNGBXVNBTOUUAJ-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.20
Rot. Bonds5

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

1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3475594) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID3475594
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccncc1
InChIInChI=1S/C21H15N3O6/c25-19(14-7-9-22-10-8-14)17-18(13-3-5-15(6-4-13)24(28)29)23(21(27)20(17)26)12-16-2-1-11-30-16/h1-11,18,25H,12H2
InChIKeyHNGBXVNBTOUUAJ-UHFFFAOYSA-N
XLogP3.20
TPSA126.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.20
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2935406
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1297840
5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3478850
(4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108581317
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3655646
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1295695
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108596898
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3475593
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3824130
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3740055
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98331782
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 3475594) is 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccncc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is HNGBXVNBTOUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-19(14-7-9-22-10-8-14)17-18(13-3-5-15(6-4-13)24(28)29)23(21(27)20(17)26)12-16-2-1-11-30-16/h1-11,18,25H,12H2.
What are the key properties of 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 405.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3475594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).