1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C41H56F4O — CID 76699954

IUPAC1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCC=CCCc1ccc(OC(F)(F)C2CCC(c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3F)CC2)cc1F
InChIInChI=1S/C41H56F4O/c1-3-5-7-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)35-22-26-38(40(43)27-35)33-19-23-36(24-20-33)41(44,45)46-37-25-21-34(39(42)28-37)10-8-6-4-2/h4,6,21-22,25-33,36H,3,5,7-20,23-24H2,1-2H3
InChIKeyGQVJDZMGYHQHCT-UHFFFAOYSA-N
MW640.89 g/mol
LogP13.08
Rot. Bonds13

About 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 76699954) has the molecular formula C41H56F4O and a molecular weight of 640.89 g/mol. Its IUPAC name is 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
PubChem CID76699954
Molecular FormulaC41H56F4O
Molecular Weight640.89 g/mol
Exact Mass640.43
IUPAC Name1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCC=CCCc1ccc(OC(F)(F)C2CCC(c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3F)CC2)cc1F
InChIInChI=1S/C41H56F4O/c1-3-5-7-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)35-22-26-38(40(43)27-35)33-19-23-36(24-20-33)41(44,45)46-37-25-21-34(39(42)28-37)10-8-6-4-2/h4,6,21-22,25-33,36H,3,5,7-20,23-24H2,1-2H3
InChIKeyGQVJDZMGYHQHCT-UHFFFAOYSA-N
XLogP13.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 513.08
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

5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
CID 76699947
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
CID 77345418
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
1-fluoro-2-[(E)-pent-3-enyl]-6-(4-pentylcyclohexyl)naphthalene
CID 139862905
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 76699954) is 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CC=CCCc1ccc(OC(F)(F)C2CCC(c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3F)CC2)cc1F.
What is the InChIKey of 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The InChIKey is GQVJDZMGYHQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F4O/c1-3-5-7-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)35-22-26-38(40(43)27-35)33-19-23-36(24-20-33)41(44,45)46-37-25-21-34(39(42)28-37)10-8-6-4-2/h4,6,21-22,25-33,36H,3,5,7-20,23-24H2,1-2H3.
What are the key properties of 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 640.89 g/mol, XLogP of 13.08, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 76699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).