1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene

C26H37F3O — CID 122502006

IUPAC1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
SMILESCCCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H37F3O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)26(28,29)30-25-18-16-24(27)17-19-25/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+
InChIKeySNXHQSRXDMKNSQ-ZHACJKMWSA-N
MW422.58 g/mol
LogP8.55
Rot. Bonds9

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

1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene (PubChem CID 122502006) has the molecular formula C26H37F3O and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene.

Molecular Properties

Compound Name1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
PubChem CID122502006
Molecular FormulaC26H37F3O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
SMILESCCCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H37F3O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)26(28,29)30-25-18-16-24(27)17-19-25/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+
InChIKeySNXHQSRXDMKNSQ-ZHACJKMWSA-N
XLogP8.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502151
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
CID 122502038
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
CID 122502348
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123612296
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
The IUPAC name of 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene (CID 122502006) is 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene.
What is the SMILES notation for 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
The canonical SMILES for 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene is CCCCCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
The InChIKey is SNXHQSRXDMKNSQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H37F3O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)26(28,29)30-25-18-16-24(27)17-19-25/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene has a molecular weight of 422.58 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene is sourced from PubChem (CID 122502006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).