7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene

C17H16Br2O — CID 66395777

IUPAC7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCCOc1ccc(Br)cc1C(Br)C1Cc2ccccc21
InChIInChI=1S/C17H16Br2O/c1-2-20-16-8-7-12(18)10-15(16)17(19)14-9-11-5-3-4-6-13(11)14/h3-8,10,14,17H,2,9H2,1H3
InChIKeyCRWCKPULJNEXPP-UHFFFAOYSA-N
MW396.12 g/mol
LogP5.62
Rot. Bonds4

About 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 66395777) has the molecular formula C17H16Br2O and a molecular weight of 396.12 g/mol. Its IUPAC name is 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID66395777
Molecular FormulaC17H16Br2O
Molecular Weight396.12 g/mol
Exact Mass393.96
IUPAC Name7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCCOc1ccc(Br)cc1C(Br)C1Cc2ccccc21
InChIInChI=1S/C17H16Br2O/c1-2-20-16-8-7-12(18)10-15(16)17(19)14-9-11-5-3-4-6-13(11)14/h3-8,10,14,17H,2,9H2,1H3
InChIKeyCRWCKPULJNEXPP-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.12
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 66395777) is 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is CCOc1ccc(Br)cc1C(Br)C1Cc2ccccc21.
What is the InChIKey of 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is CRWCKPULJNEXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O/c1-2-20-16-8-7-12(18)10-15(16)17(19)14-9-11-5-3-4-6-13(11)14/h3-8,10,14,17H,2,9H2,1H3.
What are the key properties of 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 396.12 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 66395777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).