2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane

C14H19BrO3 — CID 58572465

IUPAC2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
SMILESCCC[C@@H](OCC1CO1)c1cccc(OC)c1Br
InChIInChI=1S/C14H19BrO3/c1-3-5-12(18-9-10-8-17-10)11-6-4-7-13(16-2)14(11)15/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10?,12-/m1/s1
InChIKeyBSLWUGUQDHWRRR-TVKKRMFBSA-N
MW315.21 g/mol
LogP3.71
Rot. Bonds7

About 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane

2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane (PubChem CID 58572465) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
PubChem CID58572465
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
SMILESCCC[C@@H](OCC1CO1)c1cccc(OC)c1Br
InChIInChI=1S/C14H19BrO3/c1-3-5-12(18-9-10-8-17-10)11-6-4-7-13(16-2)14(11)15/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10?,12-/m1/s1
InChIKeyBSLWUGUQDHWRRR-TVKKRMFBSA-N
XLogP3.71
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
CID 89046388
CID 89046388
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226
2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane
CID 22382426
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
(2R)-2-[[(1S)-1-(2-methoxyphenyl)ethoxy]methyl]oxirane
CID 97180222
(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane
CID 58572534
ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
CID 58580925
(2R)-2-[[(1R)-1-(2-bromo-3-chlorophenyl)ethoxy]methyl]oxirane
CID 58572701
2-bromo-1,3-dimethoxybenzene;butane;morpholine
CID 170603112
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 23044383
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane?
The IUPAC name of 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane (CID 58572465) is 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane is CCC[C@@H](OCC1CO1)c1cccc(OC)c1Br.
What is the InChIKey of 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane?
The InChIKey is BSLWUGUQDHWRRR-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-3-5-12(18-9-10-8-17-10)11-6-4-7-13(16-2)14(11)15/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10?,12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane?
2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane has a molecular weight of 315.21 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane is sourced from PubChem (CID 58572465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).