(4-methoxyphenyl) 4-fluorobenzoate

C14H11FO3 — CID 579424

IUPAC(4-methoxyphenyl) 4-fluorobenzoate
SMILESCOc1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FO3/c1-17-12-6-8-13(9-7-12)18-14(16)10-2-4-11(15)5-3-10/h2-9H,1H3
InChIKeyVRXFVPQLYBARKT-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.05
Rot. Bonds3

About (4-methoxyphenyl) 4-fluorobenzoate

(4-methoxyphenyl) 4-fluorobenzoate (PubChem CID 579424) has the molecular formula C14H11FO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-fluorobenzoate
PubChem CID579424
Molecular FormulaC14H11FO3
Molecular Weight246.24 g/mol
Exact Mass246.07
IUPAC Name(4-methoxyphenyl) 4-fluorobenzoate
SMILESCOc1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FO3/c1-17-12-6-8-13(9-7-12)18-14(16)10-2-4-11(15)5-3-10/h2-9H,1H3
InChIKeyVRXFVPQLYBARKT-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.05
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-methoxyphenyl) 4-fluorobenzoate?
The IUPAC name of (4-methoxyphenyl) 4-fluorobenzoate (CID 579424) is (4-methoxyphenyl) 4-fluorobenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-fluorobenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-fluorobenzoate is COc1ccc(OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-fluorobenzoate?
The InChIKey is VRXFVPQLYBARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3/c1-17-12-6-8-13(9-7-12)18-14(16)10-2-4-11(15)5-3-10/h2-9H,1H3.
What are the key properties of (4-methoxyphenyl) 4-fluorobenzoate?
(4-methoxyphenyl) 4-fluorobenzoate has a molecular weight of 246.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-fluorobenzoate is sourced from PubChem (CID 579424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).