2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C27H26BrN5O7 — CID 124544304

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 124544304) has the molecular formula C27H26BrN5O7 and a molecular weight of 612.44 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 124544304
• Molecular Formula: C27H26BrN5O7
• Molecular Weight: 612.44 g/mol
• Exact Mass: 611.10
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26BrN5O7/c1-4-38-24-11-19(7-10-23(24)39-14-18-5-8-20(9-6-18)33(35)36)13-30-32-25(34)16-40-27-21(12-29)22(15-37-3)26(28)17(2)31-27/h5-11,13H,4,14-16H2,1-3H3,(H,32,34)/b30-13-
• InChIKey: DEPPPBDKZRPTSF-YNFMAFFXSA-N
• XLogP: 4.59
• TPSA: 158.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 124544304) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is DEPPPBDKZRPTSF-YNFMAFFXSA-N. The full InChI is InChI=1S/C27H26BrN5O7/c1-4-38-24-11-19(7-10-23(24)39-14-18-5-8-20(9-6-18)33(35)36)13-30-32-25(34)16-40-27-21(12-29)22(15-37-3)26(28)17(2)31-27/h5-11,13H,4,14-16H2,1-3H3,(H,32,34)/b30-13-.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 612.44 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124544304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).