(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate

C24H25F2NO2 — CID 19103692

IUPAC(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)CC1
InChIInChI=1S/C24H25F2NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28)29-21-14-13-20(15-27)22(25)23(21)26/h9-14,16-17H,2-8H2,1H3
InChIKeyPQEAKSMRIRJTTC-UHFFFAOYSA-N
MW397.47 g/mol
LogP6.52
Rot. Bonds6

About (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate

(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate (PubChem CID 19103692) has the molecular formula C24H25F2NO2 and a molecular weight of 397.47 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
PubChem CID19103692
Molecular FormulaC24H25F2NO2
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)CC1
InChIInChI=1S/C24H25F2NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28)29-21-14-13-20(15-27)22(25)23(21)26/h9-14,16-17H,2-8H2,1H3
InChIKeyPQEAKSMRIRJTTC-UHFFFAOYSA-N
XLogP6.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.52
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

(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
CID 123349918
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate (CID 19103692) is (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate is CCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)CC1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate?
The InChIKey is PQEAKSMRIRJTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28)29-21-14-13-20(15-27)22(25)23(21)26/h9-14,16-17H,2-8H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate?
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate has a molecular weight of 397.47 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate is sourced from PubChem (CID 19103692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).