[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate

C20H11F2NO2 — CID 3949766

IUPAC[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C20H11F2NO2/c21-17-9-16(10-18(22)11-17)20(24)25-19-7-5-15(6-8-19)14-3-1-13(12-23)2-4-14/h1-11H
InChIKeyUUEPQLBAEZLKNW-UHFFFAOYSA-N
MW335.31 g/mol
LogP4.72
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate

[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate (PubChem CID 3949766) has the molecular formula C20H11F2NO2 and a molecular weight of 335.31 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
PubChem CID3949766
Molecular FormulaC20H11F2NO2
Molecular Weight335.31 g/mol
Exact Mass335.08
IUPAC Name[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C20H11F2NO2/c21-17-9-16(10-18(22)11-17)20(24)25-19-7-5-15(6-8-19)14-3-1-13(12-23)2-4-14/h1-11H
InChIKeyUUEPQLBAEZLKNW-UHFFFAOYSA-N
XLogP4.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 54.72
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

[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate (CID 3949766) is [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate is N#Cc1ccc(-c2ccc(OC(=O)c3cc(F)cc(F)c3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate?
The InChIKey is UUEPQLBAEZLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2NO2/c21-17-9-16(10-18(22)11-17)20(24)25-19-7-5-15(6-8-19)14-3-1-13(12-23)2-4-14/h1-11H.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate?
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate has a molecular weight of 335.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate is sourced from PubChem (CID 3949766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).