3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H17N3O6 — CID 93478300

About 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 93478300) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 93478300
• Molecular Formula: C21H17N3O6
• Molecular Weight: 407.38 g/mol
• Exact Mass: 407.11
• IUPAC Name: 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1
• InChI: InChI=1S/C21H17N3O6/c25-20(11-22-15-4-6-18-19(9-15)29-12-28-18)24-23-10-16-5-7-17(30-16)13-2-1-3-14(8-13)21(26)27/h1-10,22H,11-12H2,(H,24,25)(H,26,27)/b23-10-
• InChIKey: KQJFWZOEYKDQDP-RMORIDSASA-N
• XLogP: 2.94
• TPSA: 122.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.38
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 93478300) is 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1.

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

The InChIKey is KQJFWZOEYKDQDP-RMORIDSASA-N. The full InChI is InChI=1S/C21H17N3O6/c25-20(11-22-15-4-6-18-19(9-15)29-12-28-18)24-23-10-16-5-7-17(30-16)13-2-1-3-14(8-13)21(26)27/h1-10,22H,11-12H2,(H,24,25)(H,26,27)/b23-10-.

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

3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 407.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 93478300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).