[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate

C25H30F2O3 — CID 57288769

IUPAC[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(C(=O)Oc2ccc(-c3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C25H30F2O3/c1-2-3-4-5-16-29-21-12-8-19(9-13-21)25(28)30-22-14-15-23(24(27)17-22)18-6-10-20(26)11-7-18/h6-7,10-11,14-15,17,19,21H,2-5,8-9,12-13,16H2,1H3
InChIKeyCTXBTCQADNRGKR-UHFFFAOYSA-N
MW416.51 g/mol
LogP6.69
Rot. Bonds9

About [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate

[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate (PubChem CID 57288769) has the molecular formula C25H30F2O3 and a molecular weight of 416.51 g/mol. Its IUPAC name is [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
PubChem CID57288769
Molecular FormulaC25H30F2O3
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(C(=O)Oc2ccc(-c3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C25H30F2O3/c1-2-3-4-5-16-29-21-12-8-19(9-13-21)25(28)30-22-14-15-23(24(27)17-22)18-6-10-20(26)11-7-18/h6-7,10-11,14-15,17,19,21H,2-5,8-9,12-13,16H2,1H3
InChIKeyCTXBTCQADNRGKR-UHFFFAOYSA-N
XLogP6.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
CID 20638183
bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59428989
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
3-(4-butoxycyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzoic acid
CID 67939757
[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate
CID 59246936
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate?
The IUPAC name of [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate (CID 57288769) is [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate is CCCCCCOC1CCC(C(=O)Oc2ccc(-c3ccc(F)cc3)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate?
The InChIKey is CTXBTCQADNRGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O3/c1-2-3-4-5-16-29-21-12-8-19(9-13-21)25(28)30-22-14-15-23(24(27)17-22)18-6-10-20(26)11-7-18/h6-7,10-11,14-15,17,19,21H,2-5,8-9,12-13,16H2,1H3.
What are the key properties of [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate?
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate is sourced from PubChem (CID 57288769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).