6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene

C29H35F3O3 — CID 118890899

IUPAC6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
SMILESCCCC1CCC(C2CCC(c3cc4c(c(F)c3F)Oc3c(ccc(OCC)c3F)C4)CC2)CO1
InChIInChI=1S/C29H35F3O3/c1-3-5-22-12-10-20(16-34-22)17-6-8-18(9-7-17)23-15-21-14-19-11-13-24(33-4-2)26(31)28(19)35-29(21)27(32)25(23)30/h11,13,15,17-18,20,22H,3-10,12,14,16H2,1-2H3
InChIKeyQMXCIRULWKWGNH-UHFFFAOYSA-N
MW488.59 g/mol
LogP8.07
Rot. Bonds6

About 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene

6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene (PubChem CID 118890899) has the molecular formula C29H35F3O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene.

Molecular Properties

Compound Name6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
PubChem CID118890899
Molecular FormulaC29H35F3O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
SMILESCCCC1CCC(C2CCC(c3cc4c(c(F)c3F)Oc3c(ccc(OCC)c3F)C4)CC2)CO1
InChIInChI=1S/C29H35F3O3/c1-3-5-22-12-10-20(16-34-22)17-6-8-18(9-7-17)23-15-21-14-19-11-13-24(33-4-2)26(31)28(19)35-29(21)27(32)25(23)30/h11,13,15,17-18,20,22H,3-10,12,14,16H2,1-2H3
InChIKeyQMXCIRULWKWGNH-UHFFFAOYSA-N
XLogP8.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-pentylcyclohexyl)-9H-xanthene
CID 118891126
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
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
(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
CID 118891427
5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde
CID 144734076
2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
CID 118891138
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene?
The IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene (CID 118890899) is 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene.
What is the SMILES notation for 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene?
The canonical SMILES for 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene is CCCC1CCC(C2CCC(c3cc4c(c(F)c3F)Oc3c(ccc(OCC)c3F)C4)CC2)CO1.
What is the InChIKey of 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene?
The InChIKey is QMXCIRULWKWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3O3/c1-3-5-22-12-10-20(16-34-22)17-6-8-18(9-7-17)23-15-21-14-19-11-13-24(33-4-2)26(31)28(19)35-29(21)27(32)25(23)30/h11,13,15,17-18,20,22H,3-10,12,14,16H2,1-2H3.
What are the key properties of 6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene?
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene has a molecular weight of 488.59 g/mol, XLogP of 8.07, 6 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-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene is sourced from PubChem (CID 118890899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).