2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene

C26H18Cl2F2O3 — CID 139679017

IUPAC2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene
SMILESFc1ccc(COCc2ccc(F)c(Oc3ccc(Cl)cc3)c2)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2F2O3/c27-19-3-7-21(8-4-19)32-25-13-17(1-11-23(25)29)15-31-16-18-2-12-24(30)26(14-18)33-22-9-5-20(28)6-10-22/h1-14H,15-16H2
InChIKeyXUVXJSRYGJJERU-UHFFFAOYSA-N
MW487.33 g/mol
LogP8.57
Rot. Bonds8

About 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene

2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene (PubChem CID 139679017) has the molecular formula C26H18Cl2F2O3 and a molecular weight of 487.33 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene
PubChem CID139679017
Molecular FormulaC26H18Cl2F2O3
Molecular Weight487.33 g/mol
Exact Mass486.06
IUPAC Name2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene
SMILESFc1ccc(COCc2ccc(F)c(Oc3ccc(Cl)cc3)c2)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2F2O3/c27-19-3-7-21(8-4-19)32-25-13-17(1-11-23(25)29)15-31-16-18-2-12-24(30)26(14-18)33-22-9-5-20(28)6-10-22/h1-14H,15-16H2
InChIKeyXUVXJSRYGJJERU-UHFFFAOYSA-N
XLogP8.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.33
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1,4-difluorobenzene
CID 141112075
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
CID 15582677
4-[[2-chloro-3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516994
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene?
The IUPAC name of 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene (CID 139679017) is 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene.
What is the SMILES notation for 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene?
The canonical SMILES for 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene is Fc1ccc(COCc2ccc(F)c(Oc3ccc(Cl)cc3)c2)cc1Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene?
The InChIKey is XUVXJSRYGJJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F2O3/c27-19-3-7-21(8-4-19)32-25-13-17(1-11-23(25)29)15-31-16-18-2-12-24(30)26(14-18)33-22-9-5-20(28)6-10-22/h1-14H,15-16H2.
What are the key properties of 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene?
2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene has a molecular weight of 487.33 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-4-[[3-(4-chlorophenoxy)-4-fluorophenyl]methoxymethyl]-1-fluorobenzene is sourced from PubChem (CID 139679017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).