4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C29H26N2O6 — CID 6061464

About 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6061464) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 6061464
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H26N2O6/c1-3-36-27-14-20(10-13-25(27)37-18-19-8-11-21(12-9-19)29(33)34)17-30-31-28(32)24-15-22-6-4-5-7-23(22)16-26(24)35-2/h4-17H,3,18H2,1-2H3,(H,31,32)(H,33,34)/b30-17-
• InChIKey: DJLCZQYPYGUVEI-LQNQUEJISA-N
• XLogP: 5.29
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 6061464) is 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)ccc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is DJLCZQYPYGUVEI-LQNQUEJISA-N. The full InChI is InChI=1S/C29H26N2O6/c1-3-36-27-14-20(10-13-25(27)37-18-19-8-11-21(12-9-19)29(33)34)17-30-31-28(32)24-15-22-6-4-5-7-23(22)16-26(24)35-2/h4-17H,3,18H2,1-2H3,(H,31,32)(H,33,34)/b30-17-.

What are the key properties of 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 498.54 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6061464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).