2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C20H18N4O7 — CID 126106101

IUPAC2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O
InChIInChI=1S/C20H18N4O7/c1-11-4-3-5-13(6-11)21-17(25)10-23-19(27)15(22-20(23)28)8-12-7-14(24(29)30)9-16(31-2)18(12)26/h3-9,26H,10H2,1-2H3,(H,21,25)(H,22,28)/b15-8+
InChIKeyTZIMCOMGLHOIAN-OVCLIPMQSA-N
MW426.39 g/mol
LogP2.15
Rot. Bonds6

About 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126106101) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID126106101
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O
InChIInChI=1S/C20H18N4O7/c1-11-4-3-5-13(6-11)21-17(25)10-23-19(27)15(22-20(23)28)8-12-7-14(24(29)30)9-16(31-2)18(12)26/h3-9,26H,10H2,1-2H3,(H,21,25)(H,22,28)/b15-8+
InChIKeyTZIMCOMGLHOIAN-OVCLIPMQSA-N
XLogP2.15
TPSA151.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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

2-[(4E)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126102269
2-[(4E)-4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126112749
2-[(4Z)-4-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6036572
2-[(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126123565
2-[(4Z)-4-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107540
N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126104066
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101768
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6045074
2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126113956
2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101650
2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 50859936
2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101551

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126106101) is 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O.
What is the InChIKey of 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is TZIMCOMGLHOIAN-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-11-4-3-5-13(6-11)21-17(25)10-23-19(27)15(22-20(23)28)8-12-7-14(24(29)30)9-16(31-2)18(12)26/h3-9,26H,10H2,1-2H3,(H,21,25)(H,22,28)/b15-8+.
What are the key properties of 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 426.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126106101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).