oxan-2-ylmethyl 2-(4-bromophenoxy)acetate

C14H17BrO4 — CID 78769379

IUPACoxan-2-ylmethyl 2-(4-bromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1)OCC1CCCCO1
InChIInChI=1S/C14H17BrO4/c15-11-4-6-12(7-5-11)18-10-14(16)19-9-13-3-1-2-8-17-13/h4-7,13H,1-3,8-10H2
InChIKeySRMFVBSMPDNFDX-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.94
Rot. Bonds5

About oxan-2-ylmethyl 2-(4-bromophenoxy)acetate

oxan-2-ylmethyl 2-(4-bromophenoxy)acetate (PubChem CID 78769379) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-(4-bromophenoxy)acetate
PubChem CID78769379
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameoxan-2-ylmethyl 2-(4-bromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1)OCC1CCCCO1
InChIInChI=1S/C14H17BrO4/c15-11-4-6-12(7-5-11)18-10-14(16)19-9-13-3-1-2-8-17-13/h4-7,13H,1-3,8-10H2
InChIKeySRMFVBSMPDNFDX-UHFFFAOYSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-2-ylmethyl 2-(4-acetylphenoxy)acetate
CID 86976925
oxan-2-ylmethyl 4-phenoxybutanoate
CID 78788814
oxolan-2-ylmethyl 3-(4-aminophenoxy)propanoate
CID 61308131
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478
3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86861539
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate
CID 99642168
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-(4-bromophenoxy)acetate?
The IUPAC name of oxan-2-ylmethyl 2-(4-bromophenoxy)acetate (CID 78769379) is oxan-2-ylmethyl 2-(4-bromophenoxy)acetate.
What is the SMILES notation for oxan-2-ylmethyl 2-(4-bromophenoxy)acetate?
The canonical SMILES for oxan-2-ylmethyl 2-(4-bromophenoxy)acetate is O=C(COc1ccc(Br)cc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 2-(4-bromophenoxy)acetate?
The InChIKey is SRMFVBSMPDNFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c15-11-4-6-12(7-5-11)18-10-14(16)19-9-13-3-1-2-8-17-13/h4-7,13H,1-3,8-10H2.
What are the key properties of oxan-2-ylmethyl 2-(4-bromophenoxy)acetate?
oxan-2-ylmethyl 2-(4-bromophenoxy)acetate has a molecular weight of 329.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 78769379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).