6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene

C27H31F3O3 — CID 118891059

IUPAC6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
SMILESC/C=C/CCC1CCC(COc2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1
InChIInChI=1S/C27H31F3O3/c1-3-5-6-7-17-8-10-18(11-9-17)16-32-22-15-20-14-19-12-13-21(31-4-2)24(29)26(19)33-27(20)25(30)23(22)28/h3,5,12-13,15,17-18H,4,6-11,14,16H2,1-2H3/b5-3+
InChIKeyUFNKIORWNBLCKJ-HWKANZROSA-N
MW460.54 g/mol
LogP7.74
Rot. Bonds8

About 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene

6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene (PubChem CID 118891059) has the molecular formula C27H31F3O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene.

Molecular Properties

Compound Name6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
PubChem CID118891059
Molecular FormulaC27H31F3O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
SMILESC/C=C/CCC1CCC(COc2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1
InChIInChI=1S/C27H31F3O3/c1-3-5-6-7-17-8-10-18(11-9-17)16-32-22-15-20-14-19-12-13-21(31-4-2)24(29)26(19)33-27(20)25(30)23(22)28/h3,5,12-13,15,17-18H,4,6-11,14,16H2,1-2H3/b5-3+
InChIKeyUFNKIORWNBLCKJ-HWKANZROSA-N
XLogP7.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891449
6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
CID 118891126
2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967592
2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
CID 89276327
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
2-(4-ethoxy-2,3-difluorophenyl)-5-[(E)-pent-3-enyl]oxane
CID 176777875
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
CID 118891138
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 160550252

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene?
The IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene (CID 118891059) is 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene.
What is the SMILES notation for 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene?
The canonical SMILES for 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene is C/C=C/CCC1CCC(COc2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1.
What is the InChIKey of 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene?
The InChIKey is UFNKIORWNBLCKJ-HWKANZROSA-N. The full InChI is InChI=1S/C27H31F3O3/c1-3-5-6-7-17-8-10-18(11-9-17)16-32-22-15-20-14-19-12-13-21(31-4-2)24(29)26(19)33-27(20)25(30)23(22)28/h3,5,12-13,15,17-18H,4,6-11,14,16H2,1-2H3/b5-3+.
What are the key properties of 6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene?
6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene has a molecular weight of 460.54 g/mol, XLogP of 7.74, 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-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene is sourced from PubChem (CID 118891059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).