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

C23H18N2O8 — CID 98324799

IUPAC(4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O
InChIInChI=1S/C23H18N2O8/c1-32-18-11-13(7-8-17(18)26)20-19(21(27)14-4-2-5-15(10-14)25(30)31)22(28)23(29)24(20)12-16-6-3-9-33-16/h2-11,20,26-27H,12H2,1H3/b21-19+/t20-/m0/s1
InChIKeyCOHGWGVKIVNHNN-NHFXJNLRSA-N
MW450.40 g/mol
LogP3.52
Rot. Bonds6

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

(4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98324799) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98324799
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name(4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O
InChIInChI=1S/C23H18N2O8/c1-32-18-11-13(7-8-17(18)26)20-19(21(27)14-4-2-5-15(10-14)25(30)31)22(28)23(29)24(20)12-16-6-3-9-33-16/h2-11,20,26-27H,12H2,1H3/b21-19+/t20-/m0/s1
InChIKeyCOHGWGVKIVNHNN-NHFXJNLRSA-N
XLogP3.52
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98329561
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41066888
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3831617
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
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 74635171
5-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3790456
(5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7432188
(4E,5S)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98331737
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1298032
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98382700

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 98324799) is (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is COc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O.
What is the InChIKey of (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is COHGWGVKIVNHNN-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-32-18-11-13(7-8-17(18)26)20-19(21(27)14-4-2-5-15(10-14)25(30)31)22(28)23(29)24(20)12-16-6-3-9-33-16/h2-11,20,26-27H,12H2,1H3/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 450.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98324799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).