[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate

C23H26F2O3 — CID 14765981

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H26F2O3/c1-2-3-16-4-6-17(7-5-16)18-8-12-20(13-9-18)27-22(26)19-10-14-21(15-11-19)28-23(24)25/h8-17,23H,2-7H2,1H3
InChIKeyXDRPOILDYWDZPG-UHFFFAOYSA-N
MW388.45 g/mol
LogP6.58
Rot. Bonds7

About [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate

[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate (PubChem CID 14765981) has the molecular formula C23H26F2O3 and a molecular weight of 388.45 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
PubChem CID14765981
Molecular FormulaC23H26F2O3
Molecular Weight388.45 g/mol
Exact Mass388.19
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H26F2O3/c1-2-3-16-4-6-17(7-5-16)18-8-12-20(13-9-18)27-22(26)19-10-14-21(15-11-19)28-23(24)25/h8-17,23H,2-7H2,1H3
InChIKeyXDRPOILDYWDZPG-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
CID 67586236
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate (CID 14765981) is [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate is CCCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
The InChIKey is XDRPOILDYWDZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O3/c1-2-3-16-4-6-17(7-5-16)18-8-12-20(13-9-18)27-22(26)19-10-14-21(15-11-19)28-23(24)25/h8-17,23H,2-7H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate?
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate has a molecular weight of 388.45 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 14765981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).