3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol

C17H17BrClNO3 — CID 58405041

IUPAC3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol
SMILESOC1(COc2cc(Br)ccc2OCc2cccc(Cl)c2)CNC1
InChIInChI=1S/C17H17BrClNO3/c18-13-4-5-15(22-8-12-2-1-3-14(19)6-12)16(7-13)23-11-17(21)9-20-10-17/h1-7,20-21H,8-11H2
InChIKeyDLGRFJUCLROCIJ-UHFFFAOYSA-N
MW398.68 g/mol
LogP3.39
Rot. Bonds6

About 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol

3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol (PubChem CID 58405041) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol.

Molecular Properties

Compound Name3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol
PubChem CID58405041
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Name3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol
SMILESOC1(COc2cc(Br)ccc2OCc2cccc(Cl)c2)CNC1
InChIInChI=1S/C17H17BrClNO3/c18-13-4-5-15(22-8-12-2-1-3-14(19)6-12)16(7-13)23-11-17(21)9-20-10-17/h1-7,20-21H,8-11H2
InChIKeyDLGRFJUCLROCIJ-UHFFFAOYSA-N
XLogP3.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(3-chlorophenyl)methoxy]-1-methylbenzene
CID 107284184
4-bromo-2-[(3-chlorophenyl)methoxy]aniline
CID 65342868
[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530433
(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138388084
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine
CID 46215489
5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599748
(2S)-1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997120
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126205106
3-[2-[(3-chlorophenyl)methoxy]-5-fluorophenoxy]azetidine
CID 46214825
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362
2-[(3-chlorophenyl)methoxy]phenol
CID 18947333

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol?
The IUPAC name of 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol (CID 58405041) is 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol.
What is the SMILES notation for 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol?
The canonical SMILES for 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol is OC1(COc2cc(Br)ccc2OCc2cccc(Cl)c2)CNC1.
What is the InChIKey of 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol?
The InChIKey is DLGRFJUCLROCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c18-13-4-5-15(22-8-12-2-1-3-14(19)6-12)16(7-13)23-11-17(21)9-20-10-17/h1-7,20-21H,8-11H2.
What are the key properties of 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol?
3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol has a molecular weight of 398.68 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]methyl]azetidin-3-ol is sourced from PubChem (CID 58405041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).