4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene

C29H32F4O — CID 122578196

IUPAC4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
SMILESC=CCCC1=CCC(C2CCC(C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H32F4O/c1-2-3-4-20-5-7-21(8-6-20)22-9-14-25(15-10-22)29(32,33)34-26-16-11-23(12-17-26)24-13-18-27(30)28(31)19-24/h2,5,11-13,16-19,21-22,25H,1,3-4,6-10,14-15H2
InChIKeyKLFCKXIGJAVVFX-UHFFFAOYSA-N
MW472.57 g/mol
LogP9.10
Rot. Bonds8

About 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene

4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene (PubChem CID 122578196) has the molecular formula C29H32F4O and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
PubChem CID122578196
Molecular FormulaC29H32F4O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
SMILESC=CCCC1=CCC(C2CCC(C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H32F4O/c1-2-3-4-20-5-7-21(8-6-20)22-9-14-25(15-10-22)29(32,33)34-26-16-11-23(12-17-26)24-13-18-27(30)28(31)19-24/h2,5,11-13,16-19,21-22,25H,1,3-4,6-10,14-15H2
InChIKeyKLFCKXIGJAVVFX-UHFFFAOYSA-N
XLogP9.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene with MolForge

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Related Compounds

5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 122577214
5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122578041
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine
CID 122578211
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
1-but-3-enyl-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexene
CID 21464605
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502151
1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 21464592
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane
CID 122578072
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601271
2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577143

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene (CID 122578196) is 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene is C=CCCC1=CCC(C2CCC(C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene?
The InChIKey is KLFCKXIGJAVVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4O/c1-2-3-4-20-5-7-21(8-6-20)22-9-14-25(15-10-22)29(32,33)34-26-16-11-23(12-17-26)24-13-18-27(30)28(31)19-24/h2,5,11-13,16-19,21-22,25H,1,3-4,6-10,14-15H2.
What are the key properties of 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene?
4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene has a molecular weight of 472.57 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene is sourced from PubChem (CID 122578196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).