6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene

C31H39F3O3 — CID 118891203

IUPAC6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
SMILESCCCC1CCC(CCC2CCC(c3cc4c(c(F)c3F)Oc3c(ccc(OCC)c3F)C4)CO2)CC1
InChIInChI=1S/C31H39F3O3/c1-3-5-19-6-8-20(9-7-19)10-13-24-14-11-22(18-36-24)25-17-23-16-21-12-15-26(35-4-2)28(33)30(21)37-31(23)29(34)27(25)32/h12,15,17,19-20,22,24H,3-11,13-14,16,18H2,1-2H3
InChIKeyPTSWCMVBXPWSQT-UHFFFAOYSA-N
MW516.64 g/mol
LogP8.85
Rot. Bonds8

About 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene

6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene (PubChem CID 118891203) has the molecular formula C31H39F3O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene.

Molecular Properties

Compound Name6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
PubChem CID118891203
Molecular FormulaC31H39F3O3
Molecular Weight516.64 g/mol
Exact Mass516.29
IUPAC Name6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
SMILESCCCC1CCC(CCC2CCC(c3cc4c(c(F)c3F)Oc3c(ccc(OCC)c3F)C4)CO2)CC1
InChIInChI=1S/C31H39F3O3/c1-3-5-19-6-8-20(9-7-19)10-13-24-14-11-22(18-36-24)25-17-23-16-21-12-15-26(35-4-2)28(33)30(21)37-31(23)29(34)27(25)32/h12,15,17,19-20,22,24H,3-11,13-14,16,18H2,1-2H3
InChIKeyPTSWCMVBXPWSQT-UHFFFAOYSA-N
XLogP8.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane
CID 144733772
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
CID 118891138
2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845
6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
CID 118891059
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene?
The IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene (CID 118891203) is 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene.
What is the SMILES notation for 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene?
The canonical SMILES for 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene is CCCC1CCC(CCC2CCC(c3cc4c(c(F)c3F)Oc3c(ccc(OCC)c3F)C4)CO2)CC1.
What is the InChIKey of 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene?
The InChIKey is PTSWCMVBXPWSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O3/c1-3-5-19-6-8-20(9-7-19)10-13-24-14-11-22(18-36-24)25-17-23-16-21-12-15-26(35-4-2)28(33)30(21)37-31(23)29(34)27(25)32/h12,15,17,19-20,22,24H,3-11,13-14,16,18H2,1-2H3.
What are the key properties of 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene?
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene has a molecular weight of 516.64 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene is sourced from PubChem (CID 118891203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).