4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

C30H27F3N2O3 — CID 54384575

About 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 54384575) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
• PubChem CID: 54384575
• Molecular Formula: C30H27F3N2O3
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(c4ccc(O)cc4)C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C30H27F3N2O3/c1-29(30(31,32)33,23-7-11-25(36)12-8-23)24-9-15-27(16-10-24)38-19-21-4-2-3-20(17-21)18-37-26-13-5-22(6-14-26)28(34)35/h2-17,36H,18-19H2,1H3,(H3,34,35)
• InChIKey: VCIGDVZITXFFQA-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 88.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?

The IUPAC name of 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (CID 54384575) is 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.

What is the SMILES notation for 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?

The canonical SMILES for 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(c4ccc(O)cc4)C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?

The InChIKey is VCIGDVZITXFFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-29(30(31,32)33,23-7-11-25(36)12-8-23)24-9-15-27(16-10-24)38-19-21-4-2-3-20(17-21)18-37-26-13-5-22(6-14-26)28(34)35/h2-17,36H,18-19H2,1H3,(H3,34,35).

What are the key properties of 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?

4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 520.55 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[4-[1,1,1-trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 54384575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).