2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide

C39H45N3O7 — CID 136601264

About 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide

2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide (PubChem CID 136601264) has the molecular formula C39H45N3O7 and a molecular weight of 667.80 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide
• PubChem CID: 136601264
• Molecular Formula: C39H45N3O7
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33
• IUPAC Name: 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCON=Cc2ccc(O)c(C(N)=O)c2)cc1)c1ccccc1
• InChI: InChI=1S/C39H45N3O7/c1-3-35(30-7-5-4-6-8-30)38(31-10-14-33(43)15-11-31)32-12-16-34(17-13-32)48-22-20-42(2)19-21-46-23-24-47-25-26-49-41-28-29-9-18-37(44)36(27-29)39(40)45/h4-18,27-28,43-44H,3,19-26H2,1-2H3,(H2,40,45)
• InChIKey: BCNDGZDNZMOAHH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 136.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide?

The IUPAC name of 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide (CID 136601264) is 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide.

What is the SMILES notation for 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide?

The canonical SMILES for 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCON=Cc2ccc(O)c(C(N)=O)c2)cc1)c1ccccc1.

What is the InChIKey of 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide?

The InChIKey is BCNDGZDNZMOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O7/c1-3-35(30-7-5-4-6-8-30)38(31-10-14-33(43)15-11-31)32-12-16-34(17-13-32)48-22-20-42(2)19-21-46-23-24-47-25-26-49-41-28-29-9-18-37(44)36(27-29)39(40)45/h4-18,27-28,43-44H,3,19-26H2,1-2H3,(H2,40,45).

What are the key properties of 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide?

2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide has a molecular weight of 667.80 g/mol, XLogP of 5.96, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxyiminomethyl]benzamide is sourced from PubChem (CID 136601264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).