[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol

C28H29F3O2 — CID 143908669

IUPAC[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol
SMILESCCc1ccc(OC(O)c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C28H29F3O2/c1-3-18-6-15-25(24(29)16-18)33-28(32)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-4-17(2)5-8-19/h6,9-17,19,28,32H,3-5,7-8H2,1-2H3
InChIKeyWVDIWRRXVJNAMJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP7.70
Rot. Bonds6

About [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol

[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol (PubChem CID 143908669) has the molecular formula C28H29F3O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol
PubChem CID143908669
Molecular FormulaC28H29F3O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol
SMILESCCc1ccc(OC(O)c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C28H29F3O2/c1-3-18-6-15-25(24(29)16-18)33-28(32)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-4-17(2)5-8-19/h6,9-17,19,28,32H,3-5,7-8H2,1-2H3
InChIKeyWVDIWRRXVJNAMJ-UHFFFAOYSA-N
XLogP7.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethylphenyl)phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 129065279
2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 158933445
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909052
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
2,3-difluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylcyclohexyl)benzene
CID 58987197
1-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67748684
1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
1-(4-but-3-enylphenyl)-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 139749327
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-(4-methylphenyl)benzene
CID 157170192

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol?
The IUPAC name of [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol (CID 143908669) is [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol?
The canonical SMILES for [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol is CCc1ccc(OC(O)c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol?
The InChIKey is WVDIWRRXVJNAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O2/c1-3-18-6-15-25(24(29)16-18)33-28(32)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-4-17(2)5-8-19/h6,9-17,19,28,32H,3-5,7-8H2,1-2H3.
What are the key properties of [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol?
[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol has a molecular weight of 454.53 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-(4-ethyl-2-fluorophenoxy)methanol is sourced from PubChem (CID 143908669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).