2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride

C23H29ClF3N3O3 — CID 19781157

About 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride

2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride (PubChem CID 19781157) has the molecular formula C23H29ClF3N3O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
• PubChem CID: 19781157
• Molecular Formula: C23H29ClF3N3O3
• Molecular Weight: 487.95 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2.Cl
• InChI: InChI=1S/C23H28F3N3O3.ClH/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-18-6-5-15(29-21(27)28)11-17(18)23(24,25)26;/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29);1H
• InChIKey: PIDAOIKEOWHFFQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 103.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.95
LogP ≤ 5	5.22
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 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride?

The IUPAC name of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride (CID 19781157) is 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride.

What is the SMILES notation for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride?

The canonical SMILES for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2.Cl.

What is the InChIKey of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride?

The InChIKey is PIDAOIKEOWHFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3.ClH/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-18-6-5-15(29-21(27)28)11-17(18)23(24,25)26;/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29);1H.

What are the key properties of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride?

2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride has a molecular weight of 487.95 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride is sourced from PubChem (CID 19781157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).