[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate

C27H40F2O3 — CID 70398741

IUPAC[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC3CCC(CCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C27H40F2O3/c1-3-5-6-8-20-9-13-21(14-10-20)27(30)32-24-18-17-23(25(28)26(24)29)31-22-15-11-19(7-4-2)12-16-22/h17-22H,3-16H2,1-2H3
InChIKeyZYOPQXJSTUIEBF-UHFFFAOYSA-N
MW450.61 g/mol
LogP7.99
Rot. Bonds10

About [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate

[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 70398741) has the molecular formula C27H40F2O3 and a molecular weight of 450.61 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID70398741
Molecular FormulaC27H40F2O3
Molecular Weight450.61 g/mol
Exact Mass450.29
IUPAC Name[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC3CCC(CCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C27H40F2O3/c1-3-5-6-8-20-9-13-21(14-10-20)27(30)32-24-18-17-23(25(28)26(24)29)31-22-15-11-19(7-4-2)12-16-22/h17-22H,3-16H2,1-2H3
InChIKeyZYOPQXJSTUIEBF-UHFFFAOYSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 57.99
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-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine
CID 70398740
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate (CID 70398741) is [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(OC3CCC(CCC)CC3)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is ZYOPQXJSTUIEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O3/c1-3-5-6-8-20-9-13-21(14-10-20)27(30)32-24-18-17-23(25(28)26(24)29)31-22-15-11-19(7-4-2)12-16-22/h17-22H,3-16H2,1-2H3.
What are the key properties of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate?
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 450.61 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 70398741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).