4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C28H17N3O6 — CID 108682710

IUPAC4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H17N3O6/c29-15-16-5-10-21(11-6-16)30-25(19-9-12-23(32)22(14-19)31(36)37)24(27(34)28(30)35)26(33)20-8-7-17-3-1-2-4-18(17)13-20/h1-14,25,32-33H/b26-24+
InChIKeyLEPJNRZQWGDIKN-SHHOIMCASA-N
MW491.46 g/mol
LogP4.95
Rot. Bonds4

About 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108682710) has the molecular formula C28H17N3O6 and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108682710
Molecular FormulaC28H17N3O6
Molecular Weight491.46 g/mol
Exact Mass491.11
IUPAC Name4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H17N3O6/c29-15-16-5-10-21(11-6-16)30-25(19-9-12-23(32)22(14-19)31(36)37)24(27(34)28(30)35)26(33)20-8-7-17-3-1-2-4-18(17)13-20/h1-14,25,32-33H/b26-24+
InChIKeyLEPJNRZQWGDIKN-SHHOIMCASA-N
XLogP4.95
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108682663
4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108682674
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638897
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682609
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682631
4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651153
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682593
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638982
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638129
4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630346
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682558
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604920

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108682710) is 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is LEPJNRZQWGDIKN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H17N3O6/c29-15-16-5-10-21(11-6-16)30-25(19-9-12-23(32)22(14-19)31(36)37)24(27(34)28(30)35)26(33)20-8-7-17-3-1-2-4-18(17)13-20/h1-14,25,32-33H/b26-24+.
What are the key properties of 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 491.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108682710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).