2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol

C45H50BBrF6O10 — CID 161170925

IUPAC2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol
SMILESBrc1cc(OC2CCCCO2)cc(OC2CCCCO2)c1.C.CC1(C)OB(c2ccc(OC(F)=C(F)F)cc2)OC1(C)C.Oc1cc(O)cc(-c2ccc(OC(F)=C(F)F)cc2)c1
InChIInChI=1S/C16H21BrO4.C14H16BF3O3.C14H9F3O3.CH4/c17-12-9-13(20-15-5-1-3-7-18-15)11-14(10-12)21-16-6-2-4-8-19-16;1-13(2)14(3,4)21-15(20-13)9-5-7-10(8-6-9)19-12(18)11(16)17;15-13(16)14(17)20-12-3-1-8(2-4-12)9-5-10(18)7-11(19)6-9;/h9-11,15-16H,1-8H2;5-8H,1-4H3;1-7,18-19H;1H4
InChIKeyURDWXHNSCCWZRW-UHFFFAOYSA-N
MW955.59 g/mol
LogP12.47
Rot. Bonds10

About 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol

2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol (PubChem CID 161170925) has the molecular formula C45H50BBrF6O10 and a molecular weight of 955.59 g/mol. Its IUPAC name is 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol
PubChem CID161170925
Molecular FormulaC45H50BBrF6O10
Molecular Weight955.59 g/mol
Exact Mass954.26
IUPAC Name2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol
SMILESBrc1cc(OC2CCCCO2)cc(OC2CCCCO2)c1.C.CC1(C)OB(c2ccc(OC(F)=C(F)F)cc2)OC1(C)C.Oc1cc(O)cc(-c2ccc(OC(F)=C(F)F)cc2)c1
InChIInChI=1S/C16H21BrO4.C14H16BF3O3.C14H9F3O3.CH4/c17-12-9-13(20-15-5-1-3-7-18-15)11-14(10-12)21-16-6-2-4-8-19-16;1-13(2)14(3,4)21-15(20-13)9-5-7-10(8-6-9)19-12(18)11(16)17;15-13(16)14(17)20-12-3-1-8(2-4-12)9-5-10(18)7-11(19)6-9;/h9-11,15-16H,1-8H2;5-8H,1-4H3;1-7,18-19H;1H4
InChIKeyURDWXHNSCCWZRW-UHFFFAOYSA-N
XLogP12.47
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.59
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol?
The IUPAC name of 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol (CID 161170925) is 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol.
What is the SMILES notation for 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol?
The canonical SMILES for 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol is Brc1cc(OC2CCCCO2)cc(OC2CCCCO2)c1.C.CC1(C)OB(c2ccc(OC(F)=C(F)F)cc2)OC1(C)C.Oc1cc(O)cc(-c2ccc(OC(F)=C(F)F)cc2)c1.
What is the InChIKey of 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol?
The InChIKey is URDWXHNSCCWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4.C14H16BF3O3.C14H9F3O3.CH4/c17-12-9-13(20-15-5-1-3-7-18-15)11-14(10-12)21-16-6-2-4-8-19-16;1-13(2)14(3,4)21-15(20-13)9-5-7-10(8-6-9)19-12(18)11(16)17;15-13(16)14(17)20-12-3-1-8(2-4-12)9-5-10(18)7-11(19)6-9;/h9-11,15-16H,1-8H2;5-8H,1-4H3;1-7,18-19H;1H4.
What are the key properties of 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol?
2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol has a molecular weight of 955.59 g/mol, XLogP of 12.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(oxan-2-yloxy)phenoxy]oxane;methane;4,4,5,5-tetramethyl-2-[4-(1,2,2-trifluoroethenoxy)phenyl]-1,3,2-dioxaborolane;5-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene-1,3-diol is sourced from PubChem (CID 161170925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).