1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C28H26N2O7 — CID 67054938

About 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67054938) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 67054938
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC(NN)C(=O)c3ccccc3)c2)ccc1O
• InChI: InChI=1S/C28H26N2O7/c1-36-25-15-18(9-13-23(25)33)7-11-21(31)17-22(32)12-8-19-10-14-24(34)26(16-19)37-28(30-29)27(35)20-5-3-2-4-6-20/h2-16,28,30,33-34H,17,29H2,1H3
• InChIKey: ZGNGBPJHAPGPQS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 67054938) is 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC(NN)C(=O)c3ccccc3)c2)ccc1O.

What is the InChIKey of 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is ZGNGBPJHAPGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-36-25-15-18(9-13-23(25)33)7-11-21(31)17-22(32)12-8-19-10-14-24(34)26(16-19)37-28(30-29)27(35)20-5-3-2-4-6-20/h2-16,28,30,33-34H,17,29H2,1H3.

What are the key properties of 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 502.52 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67054938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).