2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane

C14H18BrClO3 — CID 43622743

IUPAC2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
SMILESCOc1cc(CCl)cc(Br)c1OCC1CCCCO1
InChIInChI=1S/C14H18BrClO3/c1-17-13-7-10(8-16)6-12(15)14(13)19-9-11-4-2-3-5-18-11/h6-7,11H,2-5,8-9H2,1H3
InChIKeyPIZRECDUYCYUSP-UHFFFAOYSA-N
MW349.65 g/mol
LogP4.14
Rot. Bonds5

About 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane

2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane (PubChem CID 43622743) has the molecular formula C14H18BrClO3 and a molecular weight of 349.65 g/mol. Its IUPAC name is 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
PubChem CID43622743
Molecular FormulaC14H18BrClO3
Molecular Weight349.65 g/mol
Exact Mass348.01
IUPAC Name2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
SMILESCOc1cc(CCl)cc(Br)c1OCC1CCCCO1
InChIInChI=1S/C14H18BrClO3/c1-17-13-7-10(8-16)6-12(15)14(13)19-9-11-4-2-3-5-18-11/h6-7,11H,2-5,8-9H2,1H3
InChIKeyPIZRECDUYCYUSP-UHFFFAOYSA-N
XLogP4.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 107739802
[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]oxolane
CID 113438848
1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
CID 106929890
2-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60904754
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
2-[2-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]ethyl]oxolane
CID 65162793
[3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 79171963

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane?
The IUPAC name of 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane (CID 43622743) is 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane.
What is the SMILES notation for 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane?
The canonical SMILES for 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane is COc1cc(CCl)cc(Br)c1OCC1CCCCO1.
What is the InChIKey of 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane?
The InChIKey is PIZRECDUYCYUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3/c1-17-13-7-10(8-16)6-12(15)14(13)19-9-11-4-2-3-5-18-11/h6-7,11H,2-5,8-9H2,1H3.
What are the key properties of 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane?
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane has a molecular weight of 349.65 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane is sourced from PubChem (CID 43622743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).