1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene

C16H25BrO4 — CID 12039851

IUPAC1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene
SMILESCCOC(C)OCc1ccc(Br)c(COC(C)OCC)c1
InChIInChI=1S/C16H25BrO4/c1-5-18-12(3)20-10-14-7-8-16(17)15(9-14)11-21-13(4)19-6-2/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeyJIWVDVBKPJFDBV-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.25
Rot. Bonds10

About 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene

1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene (PubChem CID 12039851) has the molecular formula C16H25BrO4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene
PubChem CID12039851
Molecular FormulaC16H25BrO4
Molecular Weight361.28 g/mol
Exact Mass360.09
IUPAC Name1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene
SMILESCCOC(C)OCc1ccc(Br)c(COC(C)OCC)c1
InChIInChI=1S/C16H25BrO4/c1-5-18-12(3)20-10-14-7-8-16(17)15(9-14)11-21-13(4)19-6-2/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeyJIWVDVBKPJFDBV-UHFFFAOYSA-N
XLogP4.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene?
The IUPAC name of 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene (CID 12039851) is 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene.
What is the SMILES notation for 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene?
The canonical SMILES for 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene is CCOC(C)OCc1ccc(Br)c(COC(C)OCC)c1.
What is the InChIKey of 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene?
The InChIKey is JIWVDVBKPJFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO4/c1-5-18-12(3)20-10-14-7-8-16(17)15(9-14)11-21-13(4)19-6-2/h7-9,12-13H,5-6,10-11H2,1-4H3.
What are the key properties of 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene?
1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene has a molecular weight of 361.28 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-bis(1-ethoxyethoxymethyl)benzene is sourced from PubChem (CID 12039851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).