1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene

C16H24Br2O4 — CID 12606467

IUPAC1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene
SMILESCCOCCOCc1cc(Br)c(Br)cc1COCCOCC
InChIInChI=1S/C16H24Br2O4/c1-3-19-5-7-21-11-13-9-15(17)16(18)10-14(13)12-22-8-6-20-4-2/h9-10H,3-8,11-12H2,1-2H3
InChIKeyQANMOJHCBGWWOA-UHFFFAOYSA-N
MW440.17 g/mol
LogP4.32
Rot. Bonds12

About 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene

1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene (PubChem CID 12606467) has the molecular formula C16H24Br2O4 and a molecular weight of 440.17 g/mol. Its IUPAC name is 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene.

Molecular Properties

Compound Name1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene
PubChem CID12606467
Molecular FormulaC16H24Br2O4
Molecular Weight440.17 g/mol
Exact Mass438.00
IUPAC Name1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene
SMILESCCOCCOCc1cc(Br)c(Br)cc1COCCOCC
InChIInChI=1S/C16H24Br2O4/c1-3-19-5-7-21-11-13-9-15(17)16(18)10-14(13)12-22-8-6-20-4-2/h9-10H,3-8,11-12H2,1-2H3
InChIKeyQANMOJHCBGWWOA-UHFFFAOYSA-N
XLogP4.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene?
The IUPAC name of 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene (CID 12606467) is 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene.
What is the SMILES notation for 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene?
The canonical SMILES for 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene is CCOCCOCc1cc(Br)c(Br)cc1COCCOCC.
What is the InChIKey of 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene?
The InChIKey is QANMOJHCBGWWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O4/c1-3-19-5-7-21-11-13-9-15(17)16(18)10-14(13)12-22-8-6-20-4-2/h9-10H,3-8,11-12H2,1-2H3.
What are the key properties of 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene?
1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene has a molecular weight of 440.17 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4,5-bis(2-ethoxyethoxymethyl)benzene is sourced from PubChem (CID 12606467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).