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

C20H28F2O3 — CID 67789984

IUPAC[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
SMILESCCCCC1CCC(CCC(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H28F2O3/c1-2-3-4-15-5-7-16(8-6-15)9-14-19(23)24-17-10-12-18(13-11-17)25-20(21)22/h10-13,15-16,20H,2-9,14H2,1H3
InChIKeyLATKXRDJCYNQEI-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.97
Rot. Bonds9

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

[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate (PubChem CID 67789984) has the molecular formula C20H28F2O3 and a molecular weight of 354.44 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
PubChem CID67789984
Molecular FormulaC20H28F2O3
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
SMILESCCCCC1CCC(CCC(=O)Oc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H28F2O3/c1-2-3-4-15-5-7-16(8-6-15)9-14-19(23)24-17-10-12-18(13-11-17)25-20(21)22/h10-13,15-16,20H,2-9,14H2,1H3
InChIKeyLATKXRDJCYNQEI-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.97
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-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate (CID 67789984) is [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate is CCCCC1CCC(CCC(=O)Oc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate?
The InChIKey is LATKXRDJCYNQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O3/c1-2-3-4-15-5-7-16(8-6-15)9-14-19(23)24-17-10-12-18(13-11-17)25-20(21)22/h10-13,15-16,20H,2-9,14H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate?
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate has a molecular weight of 354.44 g/mol, XLogP of 5.97, 9 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-butylcyclohexyl)propanoate is sourced from PubChem (CID 67789984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).