(4-cyano-3-fluorophenyl) 4-propylbenzoate

C17H14FNO2 — CID 590093

IUPAC(4-cyano-3-fluorophenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C17H14FNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h4-10H,2-3H2,1H3
InChIKeyRDPCRVRASQOZBX-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.87
Rot. Bonds4

About (4-cyano-3-fluorophenyl) 4-propylbenzoate

(4-cyano-3-fluorophenyl) 4-propylbenzoate (PubChem CID 590093) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-propylbenzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-propylbenzoate
PubChem CID590093
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name(4-cyano-3-fluorophenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C17H14FNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h4-10H,2-3H2,1H3
InChIKeyRDPCRVRASQOZBX-UHFFFAOYSA-N
XLogP3.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.87
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-propylbenzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-propylbenzoate (CID 590093) is (4-cyano-3-fluorophenyl) 4-propylbenzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-propylbenzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-propylbenzoate?
The InChIKey is RDPCRVRASQOZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h4-10H,2-3H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-propylbenzoate?
(4-cyano-3-fluorophenyl) 4-propylbenzoate has a molecular weight of 283.30 g/mol, XLogP of 3.87, 4 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-propylbenzoate is sourced from PubChem (CID 590093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).