3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane

C16H22Br2O2 — CID 65157879

IUPAC3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane
SMILESCCOc1ccc(Br)cc1C(Br)C1C(C)OC(C)C1C
InChIInChI=1S/C16H22Br2O2/c1-5-19-14-7-6-12(17)8-13(14)16(18)15-9(2)10(3)20-11(15)4/h6-11,15-16H,5H2,1-4H3
InChIKeyPZECVRBNSATPBH-UHFFFAOYSA-N
MW406.16 g/mol
LogP5.34
Rot. Bonds4

About 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane

3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane (PubChem CID 65157879) has the molecular formula C16H22Br2O2 and a molecular weight of 406.16 g/mol. Its IUPAC name is 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane
PubChem CID65157879
Molecular FormulaC16H22Br2O2
Molecular Weight406.16 g/mol
Exact Mass404.00
IUPAC Name3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane
SMILESCCOc1ccc(Br)cc1C(Br)C1C(C)OC(C)C1C
InChIInChI=1S/C16H22Br2O2/c1-5-19-14-7-6-12(17)8-13(14)16(18)15-9(2)10(3)20-11(15)4/h6-11,15-16H,5H2,1-4H3
InChIKeyPZECVRBNSATPBH-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.16
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442871
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395777
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
CID 65100839

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane (CID 65157879) is 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane is CCOc1ccc(Br)cc1C(Br)C1C(C)OC(C)C1C.
What is the InChIKey of 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane?
The InChIKey is PZECVRBNSATPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O2/c1-5-19-14-7-6-12(17)8-13(14)16(18)15-9(2)10(3)20-11(15)4/h6-11,15-16H,5H2,1-4H3.
What are the key properties of 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane?
3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane has a molecular weight of 406.16 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65157879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).