(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate

C23H24FNO2 — CID 615302

IUPAC(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C23H24FNO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21/h8-14,16-17H,2-7H2,1H3
InChIKeyWODHCUQSMMCWJW-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.99
Rot. Bonds5

About (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate

(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 615302) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID615302
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C23H24FNO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21/h8-14,16-17H,2-7H2,1H3
InChIKeyWODHCUQSMMCWJW-UHFFFAOYSA-N
XLogP5.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate (CID 615302) is (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is WODHCUQSMMCWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21/h8-14,16-17H,2-7H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate?
(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 365.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 615302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).