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

C24H23BrF2O3 — CID 3067137

IUPAC1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H23BrF2O3/c1-24(2,18-6-10-21(11-7-18)30-23(26)27)16-28-15-17-4-3-5-22(14-17)29-20-12-8-19(25)9-13-20/h3-14,23H,15-16H2,1-2H3
InChIKeyDGWRUCQPODLNOO-UHFFFAOYSA-N
MW477.35 g/mol
LogP7.34
Rot. Bonds9

About 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene

1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene (PubChem CID 3067137) has the molecular formula C24H23BrF2O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene
PubChem CID3067137
Molecular FormulaC24H23BrF2O3
Molecular Weight477.35 g/mol
Exact Mass476.08
IUPAC Name1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H23BrF2O3/c1-24(2,18-6-10-21(11-7-18)30-23(26)27)16-28-15-17-4-3-5-22(14-17)29-20-12-8-19(25)9-13-20/h3-14,23H,15-16H2,1-2H3
InChIKeyDGWRUCQPODLNOO-UHFFFAOYSA-N
XLogP7.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene (CID 3067137) is 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene is CC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene?
The InChIKey is DGWRUCQPODLNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2O3/c1-24(2,18-6-10-21(11-7-18)30-23(26)27)16-28-15-17-4-3-5-22(14-17)29-20-12-8-19(25)9-13-20/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene has a molecular weight of 477.35 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-[4-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).