3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C22H18N2O6 — CID 126368944

About 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126368944) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126368944
• Molecular Formula: C22H18N2O6
• Molecular Weight: 406.39 g/mol
• Exact Mass: 406.12
• IUPAC Name: 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1
• InChI: InChI=1S/C22H18N2O6/c25-21(11-14-4-6-19-20(10-14)29-9-8-28-19)24-23-13-17-5-7-18(30-17)15-2-1-3-16(12-15)22(26)27/h1-7,10,12-13H,8-9,11H2,(H,24,25)(H,26,27)/b23-13-
• InChIKey: NFJXXPYYQYFCMZ-QRVIBDJDSA-N
• XLogP: 3.11
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.39
LogP ≤ 5	3.11
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 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126368944) is 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1.

What is the InChIKey of 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is NFJXXPYYQYFCMZ-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-21(11-14-4-6-19-20(10-14)29-9-8-28-19)24-23-13-17-5-7-18(30-17)15-2-1-3-16(12-15)22(26)27/h1-7,10,12-13H,8-9,11H2,(H,24,25)(H,26,27)/b23-13-.

What are the key properties of 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 406.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126368944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).