[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate

C22H32F2O3 — CID 67789714

IUPAC[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
SMILESCCCCCCC1CCC(CCC(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C22H32F2O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-16-21(25)26-19-12-14-20(15-13-19)27-22(23)24/h12-15,17-18,22H,2-11,16H2,1H3
InChIKeyVCDFMBIZDGMNST-UHFFFAOYSA-N
MW382.49 g/mol
LogP6.75
Rot. Bonds11

About [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate

[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate (PubChem CID 67789714) has the molecular formula C22H32F2O3 and a molecular weight of 382.49 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
PubChem CID67789714
Molecular FormulaC22H32F2O3
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
SMILESCCCCCCC1CCC(CCC(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C22H32F2O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-16-21(25)26-19-12-14-20(15-13-19)27-22(23)24/h12-15,17-18,22H,2-11,16H2,1H3
InChIKeyVCDFMBIZDGMNST-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.75
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-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate (CID 67789714) is [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate is CCCCCCC1CCC(CCC(=O)Oc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate?
The InChIKey is VCDFMBIZDGMNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-16-21(25)26-19-12-14-20(15-13-19)27-22(23)24/h12-15,17-18,22H,2-11,16H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate?
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate has a molecular weight of 382.49 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate is sourced from PubChem (CID 67789714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).