4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide

C33H36N2O3 — CID 20673666

About 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide

4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide (PubChem CID 20673666) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide
• PubChem CID: 20673666
• Molecular Formula: C33H36N2O3
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.27
• IUPAC Name: 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(OCCOc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c(CCC)c2)cc1
• InChI: InChI=1S/C33H36N2O3/c1-4-5-26-22-25(23-6-8-24(9-7-23)32(34)35)10-19-31(26)38-21-20-37-30-17-13-28(14-18-30)33(2,3)27-11-15-29(36)16-12-27/h6-19,22,36H,4-5,20-21H2,1-3H3,(H3,34,35)
• InChIKey: GDPVPILZZJJVKJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 88.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide?

The IUPAC name of 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide (CID 20673666) is 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide.

What is the SMILES notation for 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide?

The canonical SMILES for 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(OCCOc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c(CCC)c2)cc1.

What is the InChIKey of 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide?

The InChIKey is GDPVPILZZJJVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-4-5-26-22-25(23-6-8-24(9-7-23)32(34)35)10-19-31(26)38-21-20-37-30-17-13-28(14-18-30)33(2,3)27-11-15-29(36)16-12-27/h6-19,22,36H,4-5,20-21H2,1-3H3,(H3,34,35).

What are the key properties of 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide?

4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide has a molecular weight of 508.66 g/mol, XLogP of 7.08, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide is sourced from PubChem (CID 20673666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).