4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol

C21H26FNO3 — CID 132777670

IUPAC4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol
SMILESCOC1(COc2ccccc2F)CCCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C21H26FNO3/c1-25-21(16-26-20-6-3-2-5-19(20)22)11-4-13-23(14-12-21)15-17-7-9-18(24)10-8-17/h2-3,5-10,24H,4,11-16H2,1H3
InChIKeyUEJNXLLIIRBETP-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.98
Rot. Bonds6

About 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol

4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol (PubChem CID 132777670) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol
PubChem CID132777670
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol
SMILESCOC1(COc2ccccc2F)CCCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C21H26FNO3/c1-25-21(16-26-20-6-3-2-5-19(20)22)11-4-13-23(14-12-21)15-17-7-9-18(24)10-8-17/h2-3,5-10,24H,4,11-16H2,1H3
InChIKeyUEJNXLLIIRBETP-UHFFFAOYSA-N
XLogP3.98
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132767766
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132773833
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132768515
4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
CID 132764990
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 129454842
(1-benzyl-3-methoxypyrrolidin-3-yl)methanol
CID 19382171
4-[2-(2-fluorophenoxy)ethyl]phenol
CID 154643282
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole
CID 129456503
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 134010089
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol?
The IUPAC name of 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol (CID 132777670) is 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol?
The canonical SMILES for 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol is COC1(COc2ccccc2F)CCCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol?
The InChIKey is UEJNXLLIIRBETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-25-21(16-26-20-6-3-2-5-19(20)22)11-4-13-23(14-12-21)15-17-7-9-18(24)10-8-17/h2-3,5-10,24H,4,11-16H2,1H3.
What are the key properties of 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol?
4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol has a molecular weight of 359.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol is sourced from PubChem (CID 132777670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).