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

C23H18N2O8 — CID 108606808

IUPAC(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccco2)c1
InChIInChI=1S/C23H18N2O8/c1-31-16-10-15(11-17(12-16)32-2)24-20(18-7-4-8-33-18)19(22(27)23(24)28)21(26)13-5-3-6-14(9-13)25(29)30/h3-12,20,26H,1-2H3/b21-19-
InChIKeyKJKXYTHZRZGDQD-VZCXRCSSSA-N
MW450.40 g/mol
LogP3.83
Rot. Bonds6

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

(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108606808) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108606808
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccco2)c1
InChIInChI=1S/C23H18N2O8/c1-31-16-10-15(11-17(12-16)32-2)24-20(18-7-4-8-33-18)19(22(27)23(24)28)21(26)13-5-3-6-14(9-13)25(29)30/h3-12,20,26H,1-2H3/b21-19-
InChIKeyKJKXYTHZRZGDQD-VZCXRCSSSA-N
XLogP3.83
TPSA132.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607504
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655496
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608025
(4Z)-1-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606813
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606850
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606781
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606804
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652611
(4Z)-1-(3-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654799
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652620
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602572

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108606808) is (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccco2)c1.
What is the InChIKey of (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KJKXYTHZRZGDQD-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-31-16-10-15(11-17(12-16)32-2)24-20(18-7-4-8-33-18)19(22(27)23(24)28)21(26)13-5-3-6-14(9-13)25(29)30/h3-12,20,26H,1-2H3/b21-19-.
What are the key properties of (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 450.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108606808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).