5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

C27H29F7O2 — CID 90936715

IUPAC5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCC=CCCC1CCC(c2ccc(C(F)(F)OCCc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C27H29F7O2/c1-2-3-4-5-18-6-8-20(9-7-18)21-10-12-22(13-11-21)26(30,31)35-15-14-19-16-23(28)25(24(29)17-19)36-27(32,33)34/h2-3,10-13,16-18,20H,4-9,14-15H2,1H3
InChIKeyKGAKXVHSYHVJIY-UHFFFAOYSA-N
MW518.51 g/mol
LogP8.80
Rot. Bonds10

About 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 90936715) has the molecular formula C27H29F7O2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID90936715
Molecular FormulaC27H29F7O2
Molecular Weight518.51 g/mol
Exact Mass518.21
IUPAC Name5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCC=CCCC1CCC(c2ccc(C(F)(F)OCCc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C27H29F7O2/c1-2-3-4-5-18-6-8-20(9-7-18)21-10-12-22(13-11-21)26(30,31)35-15-14-19-16-23(28)25(24(29)17-19)36-27(32,33)34/h2-3,10-13,16-18,20H,4-9,14-15H2,1H3
InChIKeyKGAKXVHSYHVJIY-UHFFFAOYSA-N
XLogP8.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67589702
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 122577146
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 59327990
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67588690
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 90851884

Frequently Asked Questions

What is the IUPAC name of 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 90936715) is 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is CC=CCCC1CCC(c2ccc(C(F)(F)OCCc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is KGAKXVHSYHVJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O2/c1-2-3-4-5-18-6-8-20(9-7-18)21-10-12-22(13-11-21)26(30,31)35-15-14-19-16-23(28)25(24(29)17-19)36-27(32,33)34/h2-3,10-13,16-18,20H,4-9,14-15H2,1H3.
What are the key properties of 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 518.51 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[difluoro-[4-(4-pent-3-enylcyclohexyl)phenyl]methoxy]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 90936715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).