[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate

C22H15FN2O3 — CID 60564307

IUPAC[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C22H15FN2O3/c1-14(26)25-18-8-11-21(23)20(12-18)22(27)28-19-9-6-17(7-10-19)16-4-2-15(13-24)3-5-16/h2-12H,1H3,(H,25,26)
InChIKeyOYUNFTAXRQLWMJ-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.54
Rot. Bonds4

About [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate

[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate (PubChem CID 60564307) has the molecular formula C22H15FN2O3 and a molecular weight of 374.37 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate
PubChem CID60564307
Molecular FormulaC22H15FN2O3
Molecular Weight374.37 g/mol
Exact Mass374.11
IUPAC Name[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C22H15FN2O3/c1-14(26)25-18-8-11-21(23)20(12-18)22(27)28-19-9-6-17(7-10-19)16-4-2-15(13-24)3-5-16/h2-12H,1H3,(H,25,26)
InChIKeyOYUNFTAXRQLWMJ-UHFFFAOYSA-N
XLogP4.54
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 5-acetamido-2-fluorobenzoate
CID 47571605
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
5-(4-cyanophenyl)-2-fluorobenzoic acid
CID 53225083
(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate
CID 60564471
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 9019861
5-acetamido-N-(4-cyanophenyl)-2-methoxybenzamide
CID 110764577
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate (CID 60564307) is [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate is CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate?
The InChIKey is OYUNFTAXRQLWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3/c1-14(26)25-18-8-11-21(23)20(12-18)22(27)28-19-9-6-17(7-10-19)16-4-2-15(13-24)3-5-16/h2-12H,1H3,(H,25,26).
What are the key properties of [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate?
[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate has a molecular weight of 374.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate is sourced from PubChem (CID 60564307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).