(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate

C16H11ClFNO3 — CID 8624270

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO3/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-8H,2H2,1H3
InChIKeyAYNYYEVZFSBTGY-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.97
Rot. Bonds4

About (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate

(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate (PubChem CID 8624270) has the molecular formula C16H11ClFNO3 and a molecular weight of 319.72 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
PubChem CID8624270
Molecular FormulaC16H11ClFNO3
Molecular Weight319.72 g/mol
Exact Mass319.04
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO3/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-8H,2H2,1H3
InChIKeyAYNYYEVZFSBTGY-UHFFFAOYSA-N
XLogP3.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55669197
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55511616
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate
CID 34133634
(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
CID 55377146
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55966784

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate (CID 8624270) is (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
The InChIKey is AYNYYEVZFSBTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-8H,2H2,1H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate has a molecular weight of 319.72 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate is sourced from PubChem (CID 8624270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).