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

C24H19Cl2F5O3 — CID 14182047

IUPAC5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
SMILESCCOc1c(F)cc(C(Cl)(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C24H19Cl2F5O3/c1-2-33-22-20(27)11-16(12-21(22)28)23(26,24(29,30)31)14-32-13-15-4-3-5-19(10-15)34-18-8-6-17(25)7-9-18/h3-12H,2,13-14H2,1H3
InChIKeyNQVOMRLDVZZZJS-UHFFFAOYSA-N
MW521.31 g/mol
LogP8.02
Rot. Bonds9

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

5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene (PubChem CID 14182047) has the molecular formula C24H19Cl2F5O3 and a molecular weight of 521.31 g/mol. Its IUPAC name is 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
PubChem CID14182047
Molecular FormulaC24H19Cl2F5O3
Molecular Weight521.31 g/mol
Exact Mass520.06
IUPAC Name5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
SMILESCCOc1c(F)cc(C(Cl)(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C24H19Cl2F5O3/c1-2-33-22-20(27)11-16(12-21(22)28)23(26,24(29,30)31)14-32-13-15-4-3-5-19(10-15)34-18-8-6-17(25)7-9-18/h3-12H,2,13-14H2,1H3
InChIKeyNQVOMRLDVZZZJS-UHFFFAOYSA-N
XLogP8.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.31
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
The IUPAC name of 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene (CID 14182047) is 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene.
What is the SMILES notation for 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
The canonical SMILES for 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene is CCOc1c(F)cc(C(Cl)(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1F.
What is the InChIKey of 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
The InChIKey is NQVOMRLDVZZZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F5O3/c1-2-33-22-20(27)11-16(12-21(22)28)23(26,24(29,30)31)14-32-13-15-4-3-5-19(10-15)34-18-8-6-17(25)7-9-18/h3-12H,2,13-14H2,1H3.
What are the key properties of 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene?
5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene has a molecular weight of 521.31 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene is sourced from PubChem (CID 14182047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).