2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene

C26H27F3O3 — CID 118891449

IUPAC2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
SMILESC=CCCC1CC=C(COc2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1
InChIInChI=1S/C26H27F3O3/c1-3-5-6-16-7-9-17(10-8-16)15-31-21-14-19-13-18-11-12-20(30-4-2)23(28)25(18)32-26(19)24(29)22(21)27/h3,9,11-12,14,16H,1,4-8,10,13,15H2,2H3
InChIKeySGJSQQFXAOMMFU-UHFFFAOYSA-N
MW444.49 g/mol
LogP7.27
Rot. Bonds8

About 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene

2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene (PubChem CID 118891449) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene.

Molecular Properties

Compound Name2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
PubChem CID118891449
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
SMILESC=CCCC1CC=C(COc2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1
InChIInChI=1S/C26H27F3O3/c1-3-5-6-16-7-9-17(10-8-16)15-31-21-14-19-13-18-11-12-20(30-4-2)23(28)25(18)32-26(19)24(29)22(21)27/h3,9,11-12,14,16H,1,4-8,10,13,15H2,2H3
InChIKeySGJSQQFXAOMMFU-UHFFFAOYSA-N
XLogP7.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 57.27
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

6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
CID 118891059
6-but-3-enyl-2-[(4-ethenylcyclohexyl)methoxy]-3,4,5-trifluoro-9H-xanthene;6-but-3-enyl-3,4,5-trifluoro-2-[(4-pentylcyclohexyl)methoxy]-9H-xanthene;6-(2,2-difluoropropyl)-3,4,5-trifluoro-2-[(4-propylcyclohexyl)methoxy]-9H-xanthene;6-ethoxy-3,4,5-trifluoro-2-[(4-propylcyclohexen-1-yl)methoxy]-9H-xanthene;6-ethylsulfanyl-3,4,5-trifluoro-2-[(4-propylcyclohexyl)methoxy]-9H-xanthene;3,4,5-trifluoro-2-[[4-(3-fluoropropyl)cyclohexyl]methoxy]-6-propyl-9H-xanthene;3,4,5-trifluoro-6-(3-fluoropropyl)-2-[(4-propylcyclohexyl)methoxy]-9H-xanthene
CID 161059777
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene
CID 143612374
2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
CID 118891138
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-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891252
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 144734050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene?
The IUPAC name of 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene (CID 118891449) is 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene.
What is the SMILES notation for 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene?
The canonical SMILES for 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene is C=CCCC1CC=C(COc2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)CC1.
What is the InChIKey of 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene?
The InChIKey is SGJSQQFXAOMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-3-5-6-16-7-9-17(10-8-16)15-31-21-14-19-13-18-11-12-20(30-4-2)23(28)25(18)32-26(19)24(29)22(21)27/h3,9,11-12,14,16H,1,4-8,10,13,15H2,2H3.
What are the key properties of 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene?
2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene has a molecular weight of 444.49 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene is sourced from PubChem (CID 118891449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).