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

C32H45F3O — CID 122502151

IUPAC1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
SMILESC=CCCCC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C32H45F3O/c1-2-3-4-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)32(34,35)36-31-22-20-30(33)21-23-31/h2,6-7,20-29H,1,3-5,8-19H2/b7-6+
InChIKeyMPKDTUGBKUNOAG-VOTSOKGWSA-N
MW502.71 g/mol
LogP10.13
Rot. Bonds10

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

1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene (PubChem CID 122502151) has the molecular formula C32H45F3O and a molecular weight of 502.71 g/mol. Its IUPAC name is 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene.

Molecular Properties

Compound Name1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
PubChem CID122502151
Molecular FormulaC32H45F3O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
SMILESC=CCCCC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C32H45F3O/c1-2-3-4-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)32(34,35)36-31-22-20-30(33)21-23-31/h2,6-7,20-29H,1,3-5,8-19H2/b7-6+
InChIKeyMPKDTUGBKUNOAG-VOTSOKGWSA-N
XLogP10.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 510.13
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-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
CID 122502038
1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
CID 122502348
1-[[4-[(E)-2-(4-cyclohexylcyclohexyl)ethenyl]cyclohexyl]-difluoromethoxy]-3-fluorobenzene
CID 153149489
5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 122577214
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 122502105
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine
CID 70257548
5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 122502027
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
The IUPAC name of 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene (CID 122502151) is 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene.
What is the SMILES notation for 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
The canonical SMILES for 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene is C=CCCCC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(F)cc4)CC3)CC2)CC1.
What is the InChIKey of 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
The InChIKey is MPKDTUGBKUNOAG-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H45F3O/c1-2-3-4-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)32(34,35)36-31-22-20-30(33)21-23-31/h2,6-7,20-29H,1,3-5,8-19H2/b7-6+.
What are the key properties of 1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene?
1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene has a molecular weight of 502.71 g/mol, XLogP of 10.13, 10 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-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene is sourced from PubChem (CID 122502151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).