(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate

C22H13FN2O2 — CID 55475194

IUPAC(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccc(F)c(COC(=O)c2ccccc2-c2ccccc2C#N)c1
InChIInChI=1S/C22H13FN2O2/c23-21-10-9-15(12-24)11-17(21)14-27-22(26)20-8-4-3-7-19(20)18-6-2-1-5-16(18)13-25/h1-11H,14H2
InChIKeyAIXGNLSNKGZAOH-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.59
Rot. Bonds4

About (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate

(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate (PubChem CID 55475194) has the molecular formula C22H13FN2O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
PubChem CID55475194
Molecular FormulaC22H13FN2O2
Molecular Weight356.36 g/mol
Exact Mass356.10
IUPAC Name(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccc(F)c(COC(=O)c2ccccc2-c2ccccc2C#N)c1
InChIInChI=1S/C22H13FN2O2/c23-21-10-9-15(12-24)11-17(21)14-27-22(26)20-8-4-3-7-19(20)18-6-2-1-5-16(18)13-25/h1-11H,14H2
InChIKeyAIXGNLSNKGZAOH-UHFFFAOYSA-N
XLogP4.59
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522846
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
CID 17406508
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894
(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137
(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
CID 37136114
(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 37148270
3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 37135950
(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate (CID 55475194) is (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate is N#Cc1ccc(F)c(COC(=O)c2ccccc2-c2ccccc2C#N)c1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate?
The InChIKey is AIXGNLSNKGZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O2/c23-21-10-9-15(12-24)11-17(21)14-27-22(26)20-8-4-3-7-19(20)18-6-2-1-5-16(18)13-25/h1-11H,14H2.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate?
(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate has a molecular weight of 356.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 55475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).