2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

C20H21IN2O7 — CID 126321569

About 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 126321569) has the molecular formula C20H21IN2O7 and a molecular weight of 528.30 g/mol. Its IUPAC name is 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• PubChem CID: 126321569
• Molecular Formula: C20H21IN2O7
• Molecular Weight: 528.30 g/mol
• Exact Mass: 528.04
• IUPAC Name: 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H21IN2O7/c1-4-29-17-8-12(7-14(21)19(17)30-11-18(24)25)10-22-23-20(26)13-5-6-15(27-2)16(9-13)28-3/h5-10H,4,11H2,1-3H3,(H,23,26)(H,24,25)/b22-10+
• InChIKey: VIIIAYHMMYDQLZ-LSHDLFTRSA-N
• XLogP: 2.93
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.30
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 126321569) is 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The InChIKey is VIIIAYHMMYDQLZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H21IN2O7/c1-4-29-17-8-12(7-14(21)19(17)30-11-18(24)25)10-22-23-20(26)13-5-6-15(27-2)16(9-13)28-3/h5-10H,4,11H2,1-3H3,(H,23,26)(H,24,25)/b22-10+.

What are the key properties of 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 528.30 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126321569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).