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

C23H22FNO2 — CID 23031242

IUPAC4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2
InChIInChI=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
InChIKeyYYJADNUSOCVLKD-UHFFFAOYSA-N
MW363.43 g/mol
LogP5.29
Rot. Bonds4

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 Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol
PubChem CID23031242
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[(4-fluorophenyl)methyl]phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2
InChIInChI=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
InChIKeyYYJADNUSOCVLKD-UHFFFAOYSA-N
XLogP5.29
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).