2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene

C24H21ClF4O3 — CID 14580815

IUPAC2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene
SMILESCCOc1ccc(C(COCc2cccc(Oc3ccc(F)cc3)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C24H21ClF4O3/c1-2-31-23-11-6-17(13-22(23)25)21(24(27,28)29)15-30-14-16-4-3-5-20(12-16)32-19-9-7-18(26)8-10-19/h3-13,21H,2,14-15H2,1H3
InChIKeyYVLCACLXEICASG-UHFFFAOYSA-N
MW468.87 g/mol
LogP7.53
Rot. Bonds9

About 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene

2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene (PubChem CID 14580815) has the molecular formula C24H21ClF4O3 and a molecular weight of 468.87 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene
PubChem CID14580815
Molecular FormulaC24H21ClF4O3
Molecular Weight468.87 g/mol
Exact Mass468.11
IUPAC Name2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene
SMILESCCOc1ccc(C(COCc2cccc(Oc3ccc(F)cc3)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C24H21ClF4O3/c1-2-31-23-11-6-17(13-22(23)25)21(24(27,28)29)15-30-14-16-4-3-5-20(12-16)32-19-9-7-18(26)8-10-19/h3-13,21H,2,14-15H2,1H3
InChIKeyYVLCACLXEICASG-UHFFFAOYSA-N
XLogP7.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene (CID 14580815) is 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene is CCOc1ccc(C(COCc2cccc(Oc3ccc(F)cc3)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene?
The InChIKey is YVLCACLXEICASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4O3/c1-2-31-23-11-6-17(13-22(23)25)21(24(27,28)29)15-30-14-16-4-3-5-20(12-16)32-19-9-7-18(26)8-10-19/h3-13,21H,2,14-15H2,1H3.
What are the key properties of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene?
2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene has a molecular weight of 468.87 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[[3-(4-fluorophenoxy)phenyl]methoxy]propan-2-yl]benzene is sourced from PubChem (CID 14580815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).