[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate

C28H25NO7 — CID 57397686

About [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate

[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate (PubChem CID 57397686) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate.

Molecular Properties

• Compound Name: [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate
• PubChem CID: 57397686
• Molecular Formula: C28H25NO7
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.16
• IUPAC Name: [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate
• SMILES: COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(O[N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H25NO7/c1-33-24-13-6-20(7-14-24)4-10-22-18-26(34-2)19-28(35-3)27(22)17-12-23(30)11-5-21-8-15-25(16-9-21)36-29(31)32/h4-19H,1-3H3/b10-4+,11-5+,17-12+
• InChIKey: ISSXDRUKIHIHSN-KMVVSNBISA-N
• XLogP: 5.75
• TPSA: 97.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate?

The IUPAC name of [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate (CID 57397686) is [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate.

What is the SMILES notation for [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate?

The canonical SMILES for [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(O[N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate?

The InChIKey is ISSXDRUKIHIHSN-KMVVSNBISA-N. The full InChI is InChI=1S/C28H25NO7/c1-33-24-13-6-20(7-14-24)4-10-22-18-26(34-2)19-28(35-3)27(22)17-12-23(30)11-5-21-8-15-25(16-9-21)36-29(31)32/h4-19H,1-3H3/b10-4+,11-5+,17-12+.

What are the key properties of [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate?

[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate has a molecular weight of 487.51 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate is sourced from PubChem (CID 57397686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).