4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol

C23H22FNO2 — CID 23031242

About 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol (PubChem CID 23031242) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol.

Molecular Properties

• Compound Name: 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol
• PubChem CID: 23031242
• Molecular Formula: C23H22FNO2
• Molecular Weight: 363.43 g/mol
• Exact Mass: 363.16
• IUPAC Name: 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol
• SMILES: Cc1cc(N)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2
• InChI: InChI=1S/C23H22FNO2/c1-14-11-21(25)19-3-2-4-20(19)23(14)27-18-9-10-22(26)16(13-18)12-15-5-7-17(24)8-6-15/h5-11,13,26H,2-4,12,25H2,1H3
• InChIKey: YYJADNUSOCVLKD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 55.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.43
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol?

The IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol (CID 23031242) is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol.

What is the SMILES notation for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol?

The canonical SMILES for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol is Cc1cc(N)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2.

What is the InChIKey of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol?

The InChIKey is YYJADNUSOCVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-14-11-21(25)19-3-2-4-20(19)23(14)27-18-9-10-22(26)16(13-18)12-15-5-7-17(24)8-6-15/h5-11,13,26H,2-4,12,25H2,1H3.

What are the key properties of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol?

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol has a molecular weight of 363.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol is sourced from PubChem (CID 23031242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).