4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene

C23H21ClF2O2 — CID 15582677

IUPAC4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF2O2/c1-23(2,17-8-10-18(24)11-9-17)15-27-14-16-7-12-20(26)22(13-16)28-21-6-4-3-5-19(21)25/h3-13H,14-15H2,1-2H3
InChIKeyURJREKQELJOXDI-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.90
Rot. Bonds7

About 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene

4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene (PubChem CID 15582677) has the molecular formula C23H21ClF2O2 and a molecular weight of 402.87 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
PubChem CID15582677
Molecular FormulaC23H21ClF2O2
Molecular Weight402.87 g/mol
Exact Mass402.12
IUPAC Name4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF2O2/c1-23(2,17-8-10-18(24)11-9-17)15-27-14-16-7-12-20(26)22(13-16)28-21-6-4-3-5-19(21)25/h3-13H,14-15H2,1-2H3
InChIKeyURJREKQELJOXDI-UHFFFAOYSA-N
XLogP6.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene?
The IUPAC name of 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene (CID 15582677) is 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene is CC(C)(COCc1ccc(F)c(Oc2ccccc2F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene?
The InChIKey is URJREKQELJOXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2O2/c1-23(2,17-8-10-18(24)11-9-17)15-27-14-16-7-12-20(26)22(13-16)28-21-6-4-3-5-19(21)25/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene?
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene has a molecular weight of 402.87 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene is sourced from PubChem (CID 15582677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).