2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene

C22H23F3O4 — CID 118891138

IUPAC2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
SMILESCCCC1COC(c2ccc3c(c2F)Oc2c(cc(OCC)c(F)c2F)C3)OC1
InChIInChI=1S/C22H23F3O4/c1-3-5-12-10-27-22(28-11-12)15-7-6-13-8-14-9-16(26-4-2)18(24)19(25)21(14)29-20(13)17(15)23/h6-7,9,12,22H,3-5,8,10-11H2,1-2H3
InChIKeyRWHKIFHDHHCSEJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.66
Rot. Bonds5

About 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene

2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene (PubChem CID 118891138) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene.

Molecular Properties

Compound Name2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
PubChem CID118891138
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
SMILESCCCC1COC(c2ccc3c(c2F)Oc2c(cc(OCC)c(F)c2F)C3)OC1
InChIInChI=1S/C22H23F3O4/c1-3-5-12-10-27-22(28-11-12)15-7-6-13-8-14-9-16(26-4-2)18(24)19(25)21(14)29-20(13)17(15)23/h6-7,9,12,22H,3-5,8,10-11H2,1-2H3
InChIKeyRWHKIFHDHHCSEJ-UHFFFAOYSA-N
XLogP5.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
CID 118891126
6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
CID 118891059
2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891449
(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 118891401
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
CID 118891088
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene?
The IUPAC name of 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene (CID 118891138) is 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene.
What is the SMILES notation for 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene?
The canonical SMILES for 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene is CCCC1COC(c2ccc3c(c2F)Oc2c(cc(OCC)c(F)c2F)C3)OC1.
What is the InChIKey of 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene?
The InChIKey is RWHKIFHDHHCSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-3-5-12-10-27-22(28-11-12)15-7-6-13-8-14-9-16(26-4-2)18(24)19(25)21(14)29-20(13)17(15)23/h6-7,9,12,22H,3-5,8,10-11H2,1-2H3.
What are the key properties of 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene?
2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene has a molecular weight of 408.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene is sourced from PubChem (CID 118891138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).