[3-(4-methylphenyl)phenyl] 2-fluorobenzoate

C20H15FO2 — CID 831090

IUPAC[3-(4-methylphenyl)phenyl] 2-fluorobenzoate
SMILESCc1ccc(-c2cccc(OC(=O)c3ccccc3F)c2)cc1
InChIInChI=1S/C20H15FO2/c1-14-9-11-15(12-10-14)16-5-4-6-17(13-16)23-20(22)18-7-2-3-8-19(18)21/h2-13H,1H3
InChIKeyICNAAKNGMLWFMZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP5.02
Rot. Bonds3

About [3-(4-methylphenyl)phenyl] 2-fluorobenzoate

[3-(4-methylphenyl)phenyl] 2-fluorobenzoate (PubChem CID 831090) has the molecular formula C20H15FO2 and a molecular weight of 306.34 g/mol. Its IUPAC name is [3-(4-methylphenyl)phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)phenyl] 2-fluorobenzoate
PubChem CID831090
Molecular FormulaC20H15FO2
Molecular Weight306.34 g/mol
Exact Mass306.11
IUPAC Name[3-(4-methylphenyl)phenyl] 2-fluorobenzoate
SMILESCc1ccc(-c2cccc(OC(=O)c3ccccc3F)c2)cc1
InChIInChI=1S/C20H15FO2/c1-14-9-11-15(12-10-14)16-5-4-6-17(13-16)23-20(22)18-7-2-3-8-19(18)21/h2-13H,1H3
InChIKeyICNAAKNGMLWFMZ-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [3-(4-methylphenyl)phenyl] 2-fluorobenzoate?
The IUPAC name of [3-(4-methylphenyl)phenyl] 2-fluorobenzoate (CID 831090) is [3-(4-methylphenyl)phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-(4-methylphenyl)phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-(4-methylphenyl)phenyl] 2-fluorobenzoate is Cc1ccc(-c2cccc(OC(=O)c3ccccc3F)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)phenyl] 2-fluorobenzoate?
The InChIKey is ICNAAKNGMLWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO2/c1-14-9-11-15(12-10-14)16-5-4-6-17(13-16)23-20(22)18-7-2-3-8-19(18)21/h2-13H,1H3.
What are the key properties of [3-(4-methylphenyl)phenyl] 2-fluorobenzoate?
[3-(4-methylphenyl)phenyl] 2-fluorobenzoate has a molecular weight of 306.34 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)phenyl] 2-fluorobenzoate is sourced from PubChem (CID 831090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).