2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide

C24H22N4O8 — CID 5336629

About 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide

2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 5336629) has the molecular formula C24H22N4O8 and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 5336629
• Molecular Formula: C24H22N4O8
• Molecular Weight: 494.46 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)COc2cccc(C)c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H22N4O8/c1-15-5-4-6-20(16(15)2)35-14-24(29)26-25-13-17-7-9-22(23(11-17)34-3)36-21-10-8-18(27(30)31)12-19(21)28(32)33/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-
• InChIKey: FRXRXNFZLRWHQE-MXAYSNPKSA-N
• XLogP: 4.45
• TPSA: 155.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide (CID 5336629) is 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)COc2cccc(C)c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is FRXRXNFZLRWHQE-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H22N4O8/c1-15-5-4-6-20(16(15)2)35-14-24(29)26-25-13-17-7-9-22(23(11-17)34-3)36-21-10-8-18(27(30)31)12-19(21)28(32)33/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-.

What are the key properties of 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide?

2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 494.46 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 5336629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).