2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene

C25H20F6O3 — CID 118891090

IUPAC2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene
SMILESCCCc1ccc2c(c1F)Oc1c(cc(C(F)(F)Oc3ccc(OCC)c(F)c3)c(F)c1F)C2
InChIInChI=1S/C25H20F6O3/c1-3-5-13-6-7-14-10-15-11-17(21(28)22(29)24(15)33-23(14)20(13)27)25(30,31)34-16-8-9-19(32-4-2)18(26)12-16/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyCVBGHQRAYWGUED-UHFFFAOYSA-N
MW482.42 g/mol
LogP7.42
Rot. Bonds7

About 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene

2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene (PubChem CID 118891090) has the molecular formula C25H20F6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene
PubChem CID118891090
Molecular FormulaC25H20F6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene
SMILESCCCc1ccc2c(c1F)Oc1c(cc(C(F)(F)Oc3ccc(OCC)c(F)c3)c(F)c1F)C2
InChIInChI=1S/C25H20F6O3/c1-3-5-13-6-7-14-10-15-11-17(21(28)22(29)24(15)33-23(14)20(13)27)25(30,31)34-16-8-9-19(32-4-2)18(26)12-16/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyCVBGHQRAYWGUED-UHFFFAOYSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene (CID 118891090) is 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene is CCCc1ccc2c(c1F)Oc1c(cc(C(F)(F)Oc3ccc(OCC)c(F)c3)c(F)c1F)C2.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene?
The InChIKey is CVBGHQRAYWGUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O3/c1-3-5-13-6-7-14-10-15-11-17(21(28)22(29)24(15)33-23(14)20(13)27)25(30,31)34-16-8-9-19(32-4-2)18(26)12-16/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene?
2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene has a molecular weight of 482.42 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene is sourced from PubChem (CID 118891090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).