5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene

C24H20ClF5O3 — CID 14182048

IUPAC5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
SMILESCCOc1c(F)cc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C24H20ClF5O3/c1-2-32-23-21(26)11-16(12-22(23)27)20(24(28,29)30)14-31-13-15-4-3-5-19(10-15)33-18-8-6-17(25)7-9-18/h3-12,20H,2,13-14H2,1H3
InChIKeyUKSDMBJDJCTVBN-UHFFFAOYSA-N
MW486.86 g/mol
LogP7.67
Rot. Bonds9

About 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene

5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene (PubChem CID 14182048) has the molecular formula C24H20ClF5O3 and a molecular weight of 486.86 g/mol. Its IUPAC name is 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
PubChem CID14182048
Molecular FormulaC24H20ClF5O3
Molecular Weight486.86 g/mol
Exact Mass486.10
IUPAC Name5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
SMILESCCOc1c(F)cc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C24H20ClF5O3/c1-2-32-23-21(26)11-16(12-22(23)27)20(24(28,29)30)14-31-13-15-4-3-5-19(10-15)33-18-8-6-17(25)7-9-18/h3-12,20H,2,13-14H2,1H3
InChIKeyUKSDMBJDJCTVBN-UHFFFAOYSA-N
XLogP7.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
The IUPAC name of 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene (CID 14182048) is 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene.
What is the SMILES notation for 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
The canonical SMILES for 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene is CCOc1c(F)cc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1F.
What is the InChIKey of 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
The InChIKey is UKSDMBJDJCTVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5O3/c1-2-32-23-21(26)11-16(12-22(23)27)20(24(28,29)30)14-31-13-15-4-3-5-19(10-15)33-18-8-6-17(25)7-9-18/h3-12,20H,2,13-14H2,1H3.
What are the key properties of 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene has a molecular weight of 486.86 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene is sourced from PubChem (CID 14182048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).