4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid

C19H20N2O4 — CID 9013025

About 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 9013025) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
• PubChem CID: 9013025
• Molecular Formula: C19H20N2O4
• Molecular Weight: 340.38 g/mol
• Exact Mass: 340.14
• IUPAC Name: 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
• SMILES: CCOc1cc2c(cc1/C=N\Nc1ccc(C(=O)O)cc1)O[C@@H](C)C2
• InChI: InChI=1S/C19H20N2O4/c1-3-24-17-9-14-8-12(2)25-18(14)10-15(17)11-20-21-16-6-4-13(5-7-16)19(22)23/h4-7,9-12,21H,3,8H2,1-2H3,(H,22,23)/b20-11-/t12-/m0/s1
• InChIKey: KBQYSVMZTWTWEZ-OEKFUPINSA-N
• XLogP: 3.55
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.38
LogP ≤ 5	3.55
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-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid?

The IUPAC name of 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid (CID 9013025) is 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid.

What is the SMILES notation for 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid?

The canonical SMILES for 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid is CCOc1cc2c(cc1/C=N\Nc1ccc(C(=O)O)cc1)O[C@@H](C)C2.

What is the InChIKey of 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid?

The InChIKey is KBQYSVMZTWTWEZ-OEKFUPINSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-3-24-17-9-14-8-12(2)25-18(14)10-15(17)11-20-21-16-6-4-13(5-7-16)19(22)23/h4-7,9-12,21H,3,8H2,1-2H3,(H,22,23)/b20-11-/t12-/m0/s1.

What are the key properties of 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid?

4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 9013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).