2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene

C24H19F5O — CID 118891234

IUPAC2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
SMILESCCCc1ccc(-c2cc3c(c(F)c2F)Oc2c(ccc(CC)c2F)C3)c(F)c1F
InChIInChI=1S/C24H19F5O/c1-3-5-13-8-9-16(20(27)18(13)25)17-11-15-10-14-7-6-12(4-2)19(26)23(14)30-24(15)22(29)21(17)28/h6-9,11H,3-5,10H2,1-2H3
InChIKeyIAMMREGZJJBMDL-UHFFFAOYSA-N
MW418.41 g/mol
LogP7.26
Rot. Bonds4

About 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene

2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene (PubChem CID 118891234) has the molecular formula C24H19F5O and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene.

Molecular Properties

Compound Name2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
PubChem CID118891234
Molecular FormulaC24H19F5O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
SMILESCCCc1ccc(-c2cc3c(c(F)c2F)Oc2c(ccc(CC)c2F)C3)c(F)c1F
InChIInChI=1S/C24H19F5O/c1-3-5-13-8-9-16(20(27)18(13)25)17-11-15-10-14-7-6-12(4-2)19(26)23(14)30-24(15)22(29)21(17)28/h6-9,11H,3-5,10H2,1-2H3
InChIKeyIAMMREGZJJBMDL-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene?
The IUPAC name of 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene (CID 118891234) is 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene.
What is the SMILES notation for 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene?
The canonical SMILES for 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene is CCCc1ccc(-c2cc3c(c(F)c2F)Oc2c(ccc(CC)c2F)C3)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene?
The InChIKey is IAMMREGZJJBMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5O/c1-3-5-13-8-9-16(20(27)18(13)25)17-11-15-10-14-7-6-12(4-2)19(26)23(14)30-24(15)22(29)21(17)28/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene?
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene has a molecular weight of 418.41 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene is sourced from PubChem (CID 118891234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).