5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide

C31H28BrFN4O4 — CID 23107943

About 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide

5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide (PubChem CID 23107943) has the molecular formula C31H28BrFN4O4 and a molecular weight of 619.49 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide
• PubChem CID: 23107943
• Molecular Formula: C31H28BrFN4O4
• Molecular Weight: 619.49 g/mol
• Exact Mass: 618.13
• IUPAC Name: 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide
• SMILES: CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(F)c2)cc1)CC(O)c1ccc(O)cc1
• InChI: InChI=1S/C31H28BrFN4O4/c1-37(19-29(39)22-9-12-26(38)13-10-22)18-20-5-7-23(8-6-20)30(40)35-28-14-11-24(32)16-27(28)31(41)36-34-17-21-3-2-4-25(33)15-21/h2-17,29,38-39H,18-19H2,1H3,(H,35,40)(H,36,41)/b34-17+
• InChIKey: XHSSZMBRYJDETJ-KVAAJVFYSA-N
• XLogP: 5.48
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide (CID 23107943) is 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide is CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(F)c2)cc1)CC(O)c1ccc(O)cc1.

What is the InChIKey of 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide?

The InChIKey is XHSSZMBRYJDETJ-KVAAJVFYSA-N. The full InChI is InChI=1S/C31H28BrFN4O4/c1-37(19-29(39)22-9-12-26(38)13-10-22)18-20-5-7-23(8-6-20)30(40)35-28-14-11-24(32)16-27(28)31(41)36-34-17-21-3-2-4-25(33)15-21/h2-17,29,38-39H,18-19H2,1H3,(H,35,40)(H,36,41)/b34-17+.

What are the key properties of 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide?

5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide has a molecular weight of 619.49 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 23107943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).