2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane

C22H22Br2F2O3 — CID 22613655

IUPAC2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane
SMILESFc1cc(Br)ccc1C1OCCCC1OC1CCCOC1c1ccc(Br)cc1F
InChIInChI=1S/C22H22Br2F2O3/c23-13-5-7-15(17(25)11-13)21-19(3-1-9-27-21)29-20-4-2-10-28-22(20)16-8-6-14(24)12-18(16)26/h5-8,11-12,19-22H,1-4,9-10H2
InChIKeyAAOGMXMZHUVRCB-UHFFFAOYSA-N
MW532.22 g/mol
LogP6.65
Rot. Bonds4

About 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane

2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane (PubChem CID 22613655) has the molecular formula C22H22Br2F2O3 and a molecular weight of 532.22 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane
PubChem CID22613655
Molecular FormulaC22H22Br2F2O3
Molecular Weight532.22 g/mol
Exact Mass529.99
IUPAC Name2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane
SMILESFc1cc(Br)ccc1C1OCCCC1OC1CCCOC1c1ccc(Br)cc1F
InChIInChI=1S/C22H22Br2F2O3/c23-13-5-7-15(17(25)11-13)21-19(3-1-9-27-21)29-20-4-2-10-28-22(20)16-8-6-14(24)12-18(16)26/h5-8,11-12,19-22H,1-4,9-10H2
InChIKeyAAOGMXMZHUVRCB-UHFFFAOYSA-N
XLogP6.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.22
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane (CID 22613655) is 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane is Fc1cc(Br)ccc1C1OCCCC1OC1CCCOC1c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane?
The InChIKey is AAOGMXMZHUVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2F2O3/c23-13-5-7-15(17(25)11-13)21-19(3-1-9-27-21)29-20-4-2-10-28-22(20)16-8-6-14(24)12-18(16)26/h5-8,11-12,19-22H,1-4,9-10H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane?
2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane has a molecular weight of 532.22 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-3-[2-(4-bromo-2-fluorophenyl)oxan-3-yl]oxyoxane is sourced from PubChem (CID 22613655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).