4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

C28H18Br2N2O5 — CID 21376297

About 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 21376297) has the molecular formula C28H18Br2N2O5 and a molecular weight of 622.27 g/mol. Its IUPAC name is 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
• PubChem CID: 21376297
• Molecular Formula: C28H18Br2N2O5
• Molecular Weight: 622.27 g/mol
• Exact Mass: 619.96
• IUPAC Name: 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1
• InChI: InChI=1S/C28H18Br2N2O5/c29-20-11-19-12-25(37-26(19)23(30)13-20)27(33)32-31-14-22-21-4-2-1-3-17(21)9-10-24(22)36-15-16-5-7-18(8-6-16)28(34)35/h1-14H,15H2,(H,32,33)(H,34,35)/b31-14-
• InChIKey: OYUVABCRJIZWQW-AQLQTECXSA-N
• XLogP: 7.15
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.27
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 21376297) is 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1.

What is the InChIKey of 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?

The InChIKey is OYUVABCRJIZWQW-AQLQTECXSA-N. The full InChI is InChI=1S/C28H18Br2N2O5/c29-20-11-19-12-25(37-26(19)23(30)13-20)27(33)32-31-14-22-21-4-2-1-3-17(21)9-10-24(22)36-15-16-5-7-18(8-6-16)28(34)35/h1-14H,15H2,(H,32,33)(H,34,35)/b31-14-.

What are the key properties of 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?

4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 622.27 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 21376297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).