(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C23H18N2O6 — CID 98331782

IUPAC(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H18N2O6/c1-14-7-9-15(10-8-14)20-19(21(26)16-4-2-5-17(12-16)25(29)30)22(27)23(28)24(20)13-18-6-3-11-31-18/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1
InChIKeyHWQSWXPVLPBKQZ-YDJIHCHBSA-N
MW418.41 g/mol
LogP4.12
Rot. Bonds5

About (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 98331782) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID98331782
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H18N2O6/c1-14-7-9-15(10-8-14)20-19(21(26)16-4-2-5-17(12-16)25(29)30)22(27)23(28)24(20)13-18-6-3-11-31-18/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1
InChIKeyHWQSWXPVLPBKQZ-YDJIHCHBSA-N
XLogP4.12
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.12
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3740055
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3824130
5-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3790456
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3831617
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41066888
(4E,5S)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98331737
(4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98324799
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98329561
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294804
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294799
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1298032
4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2935406

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 98331782) is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is HWQSWXPVLPBKQZ-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-14-7-9-15(10-8-14)20-19(21(26)16-4-2-5-17(12-16)25(29)30)22(27)23(28)24(20)13-18-6-3-11-31-18/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 418.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98331782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).