5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane

C30H42F6O2 — CID 163780146

IUPAC5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane
SMILESCCC1=C(F)C(F)CCC[C@H](OC(F)(F)C[C@H](F)/C=C(\CCF)C2=CC=C(C3CCC(CC)CO3)CC2)C1
InChIInChI=1S/C30H42F6O2/c1-3-20-8-13-28(37-19-20)23-11-9-22(10-12-23)24(14-15-31)16-25(32)18-30(35,36)38-26-6-5-7-27(33)29(34)21(4-2)17-26/h9,11,16,20,25-28H,3-8,10,12-15,17-19H2,1-2H3/b24-16+,29-21?/t20?,25-,26+,27?,28?/m1/s1
InChIKeyMNXGFNCALLYBTB-XLHZCSSDSA-N
MW548.65 g/mol
LogP9.38
Rot. Bonds11

About 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane

5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane (PubChem CID 163780146) has the molecular formula C30H42F6O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane.

Molecular Properties

Compound Name5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane
PubChem CID163780146
Molecular FormulaC30H42F6O2
Molecular Weight548.65 g/mol
Exact Mass548.31
IUPAC Name5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane
SMILESCCC1=C(F)C(F)CCC[C@H](OC(F)(F)C[C@H](F)/C=C(\CCF)C2=CC=C(C3CCC(CC)CO3)CC2)C1
InChIInChI=1S/C30H42F6O2/c1-3-20-8-13-28(37-19-20)23-11-9-22(10-12-23)24(14-15-31)16-25(32)18-30(35,36)38-26-6-5-7-27(33)29(34)21(4-2)17-26/h9,11,16,20,25-28H,3-8,10,12-15,17-19H2,1-2H3/b24-16+,29-21?/t20?,25-,26+,27?,28?/m1/s1
InChIKeyMNXGFNCALLYBTB-XLHZCSSDSA-N
XLogP9.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599939
6,6-Difluoro-5-methyl-2-[4-(5-methyloxan-2-yl)cyclohexyl]-2,3-dihydropyran
CID 53696108
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohexyl)ethyl]-2,3-dihydropyran
CID 53860640
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohex-3-en-1-yl)ethyl]-2,3-dihydropyran
CID 54054039
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 54471779
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54553562
2-(4-Octylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56606008
5-Decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56610182
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene
CID 56611209
2-(4-Heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56612081
2-(4-Octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617428

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane?
The IUPAC name of 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane (CID 163780146) is 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane.
What is the SMILES notation for 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane?
The canonical SMILES for 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane is CCC1=C(F)C(F)CCC[C@H](OC(F)(F)C[C@H](F)/C=C(\CCF)C2=CC=C(C3CCC(CC)CO3)CC2)C1.
What is the InChIKey of 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane?
The InChIKey is MNXGFNCALLYBTB-XLHZCSSDSA-N. The full InChI is InChI=1S/C30H42F6O2/c1-3-20-8-13-28(37-19-20)23-11-9-22(10-12-23)24(14-15-31)16-25(32)18-30(35,36)38-26-6-5-7-27(33)29(34)21(4-2)17-26/h9,11,16,20,25-28H,3-8,10,12-15,17-19H2,1-2H3/b24-16+,29-21?/t20?,25-,26+,27?,28?/m1/s1.
What are the key properties of 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane?
5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane has a molecular weight of 548.65 g/mol, XLogP of 9.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(E,5S)-7-[(1S)-3-ethyl-4,5-difluorocyclooct-3-en-1-yl]oxy-1,5,7,7-tetrafluorohept-3-en-3-yl]cyclohexa-1,3-dien-1-yl]oxane is sourced from PubChem (CID 163780146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).