2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane

C16H23BrO5 — CID 71733596

IUPAC2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
SMILESCOc1cc(COC2CCCCO2)cc(OC)c1OCCBr
InChIInChI=1S/C16H23BrO5/c1-18-13-9-12(11-22-15-5-3-4-7-20-15)10-14(19-2)16(13)21-8-6-17/h9-10,15H,3-8,11H2,1-2H3
InChIKeyNYAGCYICMVDBOO-UHFFFAOYSA-N
MW375.26 g/mol
LogP3.52
Rot. Bonds8

About 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane

2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane (PubChem CID 71733596) has the molecular formula C16H23BrO5 and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
PubChem CID71733596
Molecular FormulaC16H23BrO5
Molecular Weight375.26 g/mol
Exact Mass374.07
IUPAC Name2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
SMILESCOc1cc(COC2CCCCO2)cc(OC)c1OCCBr
InChIInChI=1S/C16H23BrO5/c1-18-13-9-12(11-22-15-5-3-4-7-20-15)10-14(19-2)16(13)21-8-6-17/h9-10,15H,3-8,11H2,1-2H3
InChIKeyNYAGCYICMVDBOO-UHFFFAOYSA-N
XLogP3.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
[2-chloro-6-methoxy-4-(oxan-2-yloxymethyl)phenoxy]-tri(propan-2-yl)silane
CID 102224181
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane
CID 101144940
2-[[3-methoxy-4-[2-(4-prop-2-enoxyphenoxy)ethoxy]phenyl]methoxy]oxane
CID 102211763
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
CID 90457640
4-(oxan-2-yloxymethyl)-2-(trideuteriomethoxy)phenol
CID 101144934
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
CID 10914609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane?
The IUPAC name of 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane (CID 71733596) is 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane.
What is the SMILES notation for 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane?
The canonical SMILES for 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane is COc1cc(COC2CCCCO2)cc(OC)c1OCCBr.
What is the InChIKey of 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane?
The InChIKey is NYAGCYICMVDBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO5/c1-18-13-9-12(11-22-15-5-3-4-7-20-15)10-14(19-2)16(13)21-8-6-17/h9-10,15H,3-8,11H2,1-2H3.
What are the key properties of 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane?
2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane has a molecular weight of 375.26 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane is sourced from PubChem (CID 71733596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).