4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene

C33H39F7O2 — CID 122502306

IUPAC4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
SMILESCCCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H39F7O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)32(37,38)41-26-16-18-28(30(35)20-26)33(39,40)42-27-17-19-29(34)31(36)21-27/h10-11,16-25H,2-9,12-15H2,1H3/b11-10+
InChIKeyBBYFKLVEKJFDPP-ZHACJKMWSA-N
MW600.66 g/mol
LogP10.95
Rot. Bonds12

About 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene

4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene (PubChem CID 122502306) has the molecular formula C33H39F7O2 and a molecular weight of 600.66 g/mol. Its IUPAC name is 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
PubChem CID122502306
Molecular FormulaC33H39F7O2
Molecular Weight600.66 g/mol
Exact Mass600.28
IUPAC Name4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
SMILESCCCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H39F7O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)32(37,38)41-26-16-18-28(30(35)20-26)33(39,40)42-27-17-19-29(34)31(36)21-27/h10-11,16-25H,2-9,12-15H2,1H3/b11-10+
InChIKeyBBYFKLVEKJFDPP-ZHACJKMWSA-N
XLogP10.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 121289294
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123612296
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329112
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
CID 122502348

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene?
The IUPAC name of 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene (CID 122502306) is 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene.
What is the SMILES notation for 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene?
The canonical SMILES for 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene is CCCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene?
The InChIKey is BBYFKLVEKJFDPP-ZHACJKMWSA-N. The full InChI is InChI=1S/C33H39F7O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)32(37,38)41-26-16-18-28(30(35)20-26)33(39,40)42-27-17-19-29(34)31(36)21-27/h10-11,16-25H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene?
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene has a molecular weight of 600.66 g/mol, XLogP of 10.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene is sourced from PubChem (CID 122502306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).