5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene

C25H28F4O — CID 21353275

IUPAC5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene
SMILESC=CC1CCC(CCC(F)(F)Oc2cc(F)c(-c3ccc(CC)cc3)c(F)c2)CC1
InChIInChI=1S/C25H28F4O/c1-3-17-5-7-19(8-6-17)13-14-25(28,29)30-21-15-22(26)24(23(27)16-21)20-11-9-18(4-2)10-12-20/h3,9-12,15-17,19H,1,4-8,13-14H2,2H3
InChIKeyZRBGKBMVKRUIGL-UHFFFAOYSA-N
MW420.49 g/mol
LogP7.94
Rot. Bonds8

About 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene

5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene (PubChem CID 21353275) has the molecular formula C25H28F4O and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene
PubChem CID21353275
Molecular FormulaC25H28F4O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene
SMILESC=CC1CCC(CCC(F)(F)Oc2cc(F)c(-c3ccc(CC)cc3)c(F)c2)CC1
InChIInChI=1S/C25H28F4O/c1-3-17-5-7-19(8-6-17)13-14-25(28,29)30-21-15-22(26)24(23(27)16-21)20-11-9-18(4-2)10-12-20/h3,9-12,15-17,19H,1,4-8,13-14H2,2H3
InChIKeyZRBGKBMVKRUIGL-UHFFFAOYSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
CID 159436323
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 21353283
1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
CID 21353157
5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 162547987
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-(4-ethylphenyl)-2-fluoro-4-(4-propylphenyl)benzene
CID 144658300
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
CID 144714440
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-ethyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 145309431
2-(difluoromethoxy)-5-[1,1-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]propoxy]-1,3-difluorobenzene
CID 59048932
4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 161089736
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-(4-propylcyclohexyl)benzene;2-fluoro-1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene;1-[(E)-prop-1-enyl]-4-(4-propylcyclohexyl)cyclohexane
CID 157276732

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene?
The IUPAC name of 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene (CID 21353275) is 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene.
What is the SMILES notation for 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene?
The canonical SMILES for 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene is C=CC1CCC(CCC(F)(F)Oc2cc(F)c(-c3ccc(CC)cc3)c(F)c2)CC1.
What is the InChIKey of 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene?
The InChIKey is ZRBGKBMVKRUIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O/c1-3-17-5-7-19(8-6-17)13-14-25(28,29)30-21-15-22(26)24(23(27)16-21)20-11-9-18(4-2)10-12-20/h3,9-12,15-17,19H,1,4-8,13-14H2,2H3.
What are the key properties of 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene?
5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene has a molecular weight of 420.49 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene is sourced from PubChem (CID 21353275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).