1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene

C29H35F3O — CID 122502038

IUPAC1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
SMILESCCc1ccc(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H35F3O/c1-2-21-5-11-24(12-6-21)25-13-7-22(8-14-25)3-4-23-9-15-26(16-10-23)29(31,32)33-28-19-17-27(30)18-20-28/h3-6,11-12,17-20,22-23,25-26H,2,7-10,13-16H2,1H3/b4-3+
InChIKeyAIMVHSMTGFTNIV-ONEGZZNKSA-N
MW456.59 g/mol
LogP8.70
Rot. Bonds7

About 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene

1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene (PubChem CID 122502038) has the molecular formula C29H35F3O and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
PubChem CID122502038
Molecular FormulaC29H35F3O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
SMILESCCc1ccc(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H35F3O/c1-2-21-5-11-24(12-6-21)25-13-7-22(8-14-25)3-4-23-9-15-26(16-10-23)29(31,32)33-28-19-17-27(30)18-20-28/h3-6,11-12,17-20,22-23,25-26H,2,7-10,13-16H2,1H3/b4-3+
InChIKeyAIMVHSMTGFTNIV-ONEGZZNKSA-N
XLogP8.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 58.70
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

1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502151
1-ethyl-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]phenyl]benzene
CID 19780938
1-ethyl-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzene
CID 19798836
2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 122502105
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
1-fluoro-4-(4-hexa-1,3-dienylcyclohexyl)benzene
CID 54500656
1-[4-(2-chloroethenyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 54491632
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613071

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene?
The IUPAC name of 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene (CID 122502038) is 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene.
What is the SMILES notation for 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene?
The canonical SMILES for 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene is CCc1ccc(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(F)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene?
The InChIKey is AIMVHSMTGFTNIV-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H35F3O/c1-2-21-5-11-24(12-6-21)25-13-7-22(8-14-25)3-4-23-9-15-26(16-10-23)29(31,32)33-28-19-17-27(30)18-20-28/h3-6,11-12,17-20,22-23,25-26H,2,7-10,13-16H2,1H3/b4-3+.
What are the key properties of 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene?
1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene has a molecular weight of 456.59 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene is sourced from PubChem (CID 122502038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).