5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene

C30H30F4O — CID 162547987

IUPAC5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene
SMILESC=CC1CCC(c2c(F)cc(-c3ccc(OC(F)(F)CCc4ccc(C)cc4)cc3)cc2F)CC1
InChIInChI=1S/C30H30F4O/c1-3-21-8-10-24(11-9-21)29-27(31)18-25(19-28(29)32)23-12-14-26(15-13-23)35-30(33,34)17-16-22-6-4-20(2)5-7-22/h3-7,12-15,18-19,21,24H,1,8-11,16-17H2,2H3
InChIKeyWOZUZFPTMGEXAT-UHFFFAOYSA-N
MW482.56 g/mol
LogP9.00
Rot. Bonds8

About 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene

5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene (PubChem CID 162547987) has the molecular formula C30H30F4O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene
PubChem CID162547987
Molecular FormulaC30H30F4O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene
SMILESC=CC1CCC(c2c(F)cc(-c3ccc(OC(F)(F)CCc4ccc(C)cc4)cc3)cc2F)CC1
InChIInChI=1S/C30H30F4O/c1-3-21-8-10-24(11-9-21)29-27(31)18-25(19-28(29)32)23-12-14-26(15-13-23)35-30(33,34)17-16-22-6-4-20(2)5-7-22/h3-7,12-15,18-19,21,24H,1,8-11,16-17H2,2H3
InChIKeyWOZUZFPTMGEXAT-UHFFFAOYSA-N
XLogP9.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 59.00
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]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene
CID 144658294
5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene
CID 21353275
1-[(E)-3-(4-ethenylcyclohexyl)-1,1-difluoroprop-2-enoxy]-4-methylbenzene
CID 21353159
5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-1,3-difluoro-2-methylbenzene
CID 134236125
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000
1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 118861304
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 21353283
5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59048845
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
CID 159436323
2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 122502105
1-(4-chlorophenyl)-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane;5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,2,3-trifluorobenzene;1-methoxy-4-(4-propylcyclohexyl)benzene;1-[(E)-prop-1-enyl]-4-(4-propylcyclohexyl)cyclohexane;1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161498575
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
The IUPAC name of 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene (CID 162547987) is 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene is C=CC1CCC(c2c(F)cc(-c3ccc(OC(F)(F)CCc4ccc(C)cc4)cc3)cc2F)CC1.
What is the InChIKey of 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
The InChIKey is WOZUZFPTMGEXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O/c1-3-21-8-10-24(11-9-21)29-27(31)18-25(19-28(29)32)23-12-14-26(15-13-23)35-30(33,34)17-16-22-6-4-20(2)5-7-22/h3-7,12-15,18-19,21,24H,1,8-11,16-17H2,2H3.
What are the key properties of 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene has a molecular weight of 482.56 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene is sourced from PubChem (CID 162547987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).