2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C29H22N4O7 — CID 6907248

IUPAC2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H22N4O7/c1-17-6-9-19(10-7-17)31-26(34)16-40-24-13-8-18(14-25(24)39-2)15-30-32-28(35)21-5-3-4-20-23(33(37)38)12-11-22(27(20)21)29(32)36/h3-15H,16H2,1-2H3,(H,31,34)/b30-15+
InChIKeyARONCQRSKLHVGF-FJEPWZHXSA-N
MW538.52 g/mol
LogP4.71
Rot. Bonds8

About 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 6907248) has the molecular formula C29H22N4O7 and a molecular weight of 538.52 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID6907248
Molecular FormulaC29H22N4O7
Molecular Weight538.52 g/mol
Exact Mass538.15
IUPAC Name2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H22N4O7/c1-17-6-9-19(10-7-17)31-26(34)16-40-24-13-8-18(14-25(24)39-2)15-30-32-28(35)21-5-3-4-20-23(33(37)38)12-11-22(27(20)21)29(32)36/h3-15H,16H2,1-2H3,(H,31,34)/b30-15+
InChIKeyARONCQRSKLHVGF-FJEPWZHXSA-N
XLogP4.71
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124553440
2-[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126013668
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide
CID 126301338
2-[4-[(benzylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110839716
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126413512
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 45466645
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389054

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 6907248) is 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is ARONCQRSKLHVGF-FJEPWZHXSA-N. The full InChI is InChI=1S/C29H22N4O7/c1-17-6-9-19(10-7-17)31-26(34)16-40-24-13-8-18(14-25(24)39-2)15-30-32-28(35)21-5-3-4-20-23(33(37)38)12-11-22(27(20)21)29(32)36/h3-15H,16H2,1-2H3,(H,31,34)/b30-15+.
What are the key properties of 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 538.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 6907248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).