1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene

C14H17BrO4 — CID 89473205

IUPAC1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene
SMILESC#Cc1cc(OCCOC)c(Br)cc1OCCOC
InChIInChI=1S/C14H17BrO4/c1-4-11-9-14(19-8-6-17-3)12(15)10-13(11)18-7-5-16-2/h1,9-10H,5-8H2,2-3H3
InChIKeyZTSNQYXNFOATET-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.48
Rot. Bonds8

About 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene

1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene (PubChem CID 89473205) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene
PubChem CID89473205
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene
SMILESC#Cc1cc(OCCOC)c(Br)cc1OCCOC
InChIInChI=1S/C14H17BrO4/c1-4-11-9-14(19-8-6-17-3)12(15)10-13(11)18-7-5-16-2/h1,9-10H,5-8H2,2-3H3
InChIKeyZTSNQYXNFOATET-UHFFFAOYSA-N
XLogP2.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2,5-dimethoxytoluene
CID 643375
1-Bromo-2,5-dimethoxy-3-methylbenzene
CID 11085613
1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene
CID 14542947
1-Bromo-4-tert-butyl-2,5-dimethoxybenzene
CID 18788579
1,4-Diethynyl-2,5-bis[2-(2-methoxyethoxy)ethoxy]benzene
CID 25127628
1-Bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene
CID 18725412
1-Bromo-4-(difluoromethyl)-2,5-dimethoxybenzene
CID 84711733
1-Bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene
CID 123884548
1-Bromo-2,5-dimethoxy-4-(trifluoromethyl)benzene
CID 131372345
1-Bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene;ethane
CID 144332063
1-Bromo-2-(fluoromethoxy)-5-methoxy-4-(trifluoromethyl)benzene
CID 156337194
1-Bromo-2-cyclopropyloxy-5-methoxy-4-(trifluoromethyl)benzene
CID 156337282

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene?
The IUPAC name of 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene (CID 89473205) is 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene.
What is the SMILES notation for 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene?
The canonical SMILES for 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene is C#Cc1cc(OCCOC)c(Br)cc1OCCOC.
What is the InChIKey of 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene?
The InChIKey is ZTSNQYXNFOATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-11-9-14(19-8-6-17-3)12(15)10-13(11)18-7-5-16-2/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene?
1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene has a molecular weight of 329.19 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene is sourced from PubChem (CID 89473205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).