4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol

C24H23BrF2O4 — CID 67709713

IUPAC4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol
SMILESCC(C)(COCc1cccc(Oc2ccc(O)cc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C24H23BrF2O4/c1-24(2,21-11-6-17(25)13-22(21)31-23(26)27)15-29-14-16-4-3-5-20(12-16)30-19-9-7-18(28)8-10-19/h3-13,23,28H,14-15H2,1-2H3
InChIKeyDWCCQKIRGOFGHO-UHFFFAOYSA-N
MW493.34 g/mol
LogP7.04
Rot. Bonds9

About 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol

4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol (PubChem CID 67709713) has the molecular formula C24H23BrF2O4 and a molecular weight of 493.34 g/mol. Its IUPAC name is 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol.

Molecular Properties

Compound Name4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol
PubChem CID67709713
Molecular FormulaC24H23BrF2O4
Molecular Weight493.34 g/mol
Exact Mass492.07
IUPAC Name4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol
SMILESCC(C)(COCc1cccc(Oc2ccc(O)cc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C24H23BrF2O4/c1-24(2,21-11-6-17(25)13-22(21)31-23(26)27)15-29-14-16-4-3-5-20(12-16)30-19-9-7-18(28)8-10-19/h3-13,23,28H,14-15H2,1-2H3
InChIKeyDWCCQKIRGOFGHO-UHFFFAOYSA-N
XLogP7.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol?
The IUPAC name of 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol (CID 67709713) is 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol.
What is the SMILES notation for 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol?
The canonical SMILES for 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol is CC(C)(COCc1cccc(Oc2ccc(O)cc2)c1)c1ccc(Br)cc1OC(F)F.
What is the InChIKey of 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol?
The InChIKey is DWCCQKIRGOFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2O4/c1-24(2,21-11-6-17(25)13-22(21)31-23(26)27)15-29-14-16-4-3-5-20(12-16)30-19-9-7-18(28)8-10-19/h3-13,23,28H,14-15H2,1-2H3.
What are the key properties of 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol?
4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol has a molecular weight of 493.34 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[4-bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol is sourced from PubChem (CID 67709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).