2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane

C17H16BrIO3 — CID 171082389

IUPAC2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane
SMILESBrc1cc(I)ccc1Oc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C17H16BrIO3/c18-15-11-12(19)4-9-16(15)21-13-5-7-14(8-6-13)22-17-3-1-2-10-20-17/h4-9,11,17H,1-3,10H2
InChIKeyIDKFSRGDEMWEKF-UHFFFAOYSA-N
MW475.12 g/mol
LogP5.75
Rot. Bonds4

About 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane

2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane (PubChem CID 171082389) has the molecular formula C17H16BrIO3 and a molecular weight of 475.12 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane.

Molecular Properties

Compound Name2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane
PubChem CID171082389
Molecular FormulaC17H16BrIO3
Molecular Weight475.12 g/mol
Exact Mass473.93
IUPAC Name2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane
SMILESBrc1cc(I)ccc1Oc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C17H16BrIO3/c18-15-11-12(19)4-9-16(15)21-13-5-7-14(8-6-13)22-17-3-1-2-10-20-17/h4-9,11,17H,1-3,10H2
InChIKeyIDKFSRGDEMWEKF-UHFFFAOYSA-N
XLogP5.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.12
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-[2,5-diiodo-4-(oxan-2-yloxy)phenoxy]phenyl]iodanuidylphenoxy]-2,5-diiodophenoxy]oxane
CID 169283589
4-(oxan-2-yloxy)phenol
CID 11745519
CID 168763543
CID 168763543
2-(3-bromophenoxy)oxane
CID 5067264
2-(4-bromophenoxy)oxane;trimethyl-[4-(oxan-2-yloxy)phenyl]silane
CID 159621581
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
4-(oxan-2-yloxy)benzoic acid
CID 11183645
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
CID 143834486
CID 143834486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane?
The IUPAC name of 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane (CID 171082389) is 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane.
What is the SMILES notation for 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane?
The canonical SMILES for 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane is Brc1cc(I)ccc1Oc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane?
The InChIKey is IDKFSRGDEMWEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrIO3/c18-15-11-12(19)4-9-16(15)21-13-5-7-14(8-6-13)22-17-3-1-2-10-20-17/h4-9,11,17H,1-3,10H2.
What are the key properties of 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane?
2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane has a molecular weight of 475.12 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4-iodophenoxy)phenoxy]oxane is sourced from PubChem (CID 171082389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).