4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

C30H29FN2O2 — CID 54084180

About 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 54084180) has the molecular formula C30H29FN2O2 and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
• PubChem CID: 54084180
• Molecular Formula: C30H29FN2O2
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.22
• IUPAC Name: 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(F)cc4)cc3)c2)cc1
• InChI: InChI=1S/C30H29FN2O2/c1-30(2,24-8-12-26(31)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(32)33/h3-18H,19-20H2,1-2H3,(H3,32,33)
• InChIKey: MPFZFYPUSRCLIC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 68.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?

The IUPAC name of 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (CID 54084180) is 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.

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

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

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

The InChIKey is MPFZFYPUSRCLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O2/c1-30(2,24-8-12-26(31)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(32)33/h3-18H,19-20H2,1-2H3,(H3,32,33).

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

4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 468.57 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 54084180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).