4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C27H25IN2O7 — CID 126308618

About 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126308618) has the molecular formula C27H25IN2O7 and a molecular weight of 616.41 g/mol. Its IUPAC name is 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126308618
• Molecular Formula: C27H25IN2O7
• Molecular Weight: 616.41 g/mol
• Exact Mass: 616.07
• IUPAC Name: 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1OC
• InChI: InChI=1S/C27H25IN2O7/c1-4-11-36-22-10-9-20(14-23(22)34-2)26(31)30-29-15-18-12-21(28)25(24(13-18)35-3)37-16-17-5-7-19(8-6-17)27(32)33/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)(H,32,33)/b29-15+
• InChIKey: IVJMURFEYCVGHE-WKULSOCRSA-N
• XLogP: 4.91
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.41
LogP ≤ 5	4.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126308618) is 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is C=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1OC.

What is the InChIKey of 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is IVJMURFEYCVGHE-WKULSOCRSA-N. The full InChI is InChI=1S/C27H25IN2O7/c1-4-11-36-22-10-9-20(14-23(22)34-2)26(31)30-29-15-18-12-21(28)25(24(13-18)35-3)37-16-17-5-7-19(8-6-17)27(32)33/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)(H,32,33)/b29-15+.

What are the key properties of 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 616.41 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126308618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).