6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene

C26H31F3O2 — CID 118891126

IUPAC6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
SMILESCCCCCC1CCC(c2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1
InChIInChI=1S/C26H31F3O2/c1-3-5-6-7-16-8-10-17(11-9-16)20-15-19-14-18-12-13-21(30-4-2)23(28)25(18)31-26(19)24(29)22(20)27/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyIWUWMYAOXMWDHE-UHFFFAOYSA-N
MW432.53 g/mol
LogP8.05
Rot. Bonds7

About 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene

6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene (PubChem CID 118891126) has the molecular formula C26H31F3O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene.

Molecular Properties

Compound Name6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
PubChem CID118891126
Molecular FormulaC26H31F3O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
SMILESCCCCCC1CCC(c2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1
InChIInChI=1S/C26H31F3O2/c1-3-5-6-7-16-8-10-17(11-9-16)20-15-19-14-18-12-13-21(30-4-2)23(28)25(18)31-26(19)24(29)22(20)27/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyIWUWMYAOXMWDHE-UHFFFAOYSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
CID 118891059
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 160550252
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene?
The IUPAC name of 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene (CID 118891126) is 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene.
What is the SMILES notation for 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene?
The canonical SMILES for 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene is CCCCCC1CCC(c2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1.
What is the InChIKey of 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene?
The InChIKey is IWUWMYAOXMWDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O2/c1-3-5-6-7-16-8-10-17(11-9-16)20-15-19-14-18-12-13-21(30-4-2)23(28)25(18)31-26(19)24(29)22(20)27/h12-13,15-17H,3-11,14H2,1-2H3.
What are the key properties of 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene?
6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene has a molecular weight of 432.53 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene is sourced from PubChem (CID 118891126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).