(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C23H22N2O6 — CID 108619228

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C23H22N2O6/c1-14-5-2-6-15(11-14)20-19(21(26)16-7-3-8-17(12-16)25(29)30)22(27)23(28)24(20)13-18-9-4-10-31-18/h2-3,5-8,11-12,18,20,26H,4,9-10,13H2,1H3/b21-19-
InChIKeyKXZBWFYKRILDPY-VZCXRCSSSA-N
MW422.44 g/mol
LogP3.50
Rot. Bonds5

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108619228) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108619228
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C23H22N2O6/c1-14-5-2-6-15(11-14)20-19(21(26)16-7-3-8-17(12-16)25(29)30)22(27)23(28)24(20)13-18-9-4-10-31-18/h2-3,5-8,11-12,18,20,26H,4,9-10,13H2,1H3/b21-19-
InChIKeyKXZBWFYKRILDPY-VZCXRCSSSA-N
XLogP3.50
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.50
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

(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387277
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619233
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619219
(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1117275
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619248
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619260
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639807

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108619228) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CC2CCCO2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is KXZBWFYKRILDPY-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-14-5-2-6-15(11-14)20-19(21(26)16-7-3-8-17(12-16)25(29)30)22(27)23(28)24(20)13-18-9-4-10-31-18/h2-3,5-8,11-12,18,20,26H,4,9-10,13H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 422.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).