[4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate

C30H31N3O7 — CID 68879750

About [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate

[4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate (PubChem CID 68879750) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate.

Molecular Properties

• Compound Name: [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate
• PubChem CID: 68879750
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate
• SMILES: COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=NN)[C@@H](N)Cc3ccc(O)cc3)c(OC)c2)ccc1O
• InChI: InChI=1S/C30H31N3O7/c1-38-28-16-20(7-13-26(28)37)5-11-23(35)18-24(36)12-6-21-8-14-27(29(17-21)39-2)40-30(33-32)25(31)15-19-3-9-22(34)10-4-19/h3-14,16-17,25,34,37H,15,18,31-32H2,1-2H3/t25-/m0/s1
• InChIKey: QDWALSGZHKNLMD-VWLOTQADSA-N
• XLogP: 3.59
• TPSA: 166.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate?

The IUPAC name of [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate (CID 68879750) is [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate.

What is the SMILES notation for [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate?

The canonical SMILES for [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=NN)[C@@H](N)Cc3ccc(O)cc3)c(OC)c2)ccc1O.

What is the InChIKey of [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate?

The InChIKey is QDWALSGZHKNLMD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-38-28-16-20(7-13-26(28)37)5-11-23(35)18-24(36)12-6-21-8-14-27(29(17-21)39-2)40-30(33-32)25(31)15-19-3-9-22(34)10-4-19/h3-14,16-17,25,34,37H,15,18,31-32H2,1-2H3/t25-/m0/s1.

What are the key properties of [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate?

[4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate has a molecular weight of 545.59 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanehydrazonate is sourced from PubChem (CID 68879750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).