(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate

C16H9F2NO4 — CID 23052093

IUPAC(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C16H9F2NO4/c1-9(20)22-12-5-2-10(3-6-12)16(21)23-13-7-4-11(8-19)14(17)15(13)18/h2-7H,1H3
InChIKeyOKMOIEMLITVIRQ-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.98
Rot. Bonds3

About (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate

(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate (PubChem CID 23052093) has the molecular formula C16H9F2NO4 and a molecular weight of 317.25 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
PubChem CID23052093
Molecular FormulaC16H9F2NO4
Molecular Weight317.25 g/mol
Exact Mass317.05
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C16H9F2NO4/c1-9(20)22-12-5-2-10(3-6-12)16(21)23-13-7-4-11(8-19)14(17)15(13)18/h2-7H,1H3
InChIKeyOKMOIEMLITVIRQ-UHFFFAOYSA-N
XLogP2.98
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate
CID 21130941
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate
CID 58445491
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
(4-cyano-3-methylphenyl) 4-methylbenzoate
CID 145215466
(4-cyano-2,3-difluorophenyl) 4-(5-heptoxy-1,4-dioxan-2-yl)benzoate
CID 54553363
[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 101068820
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate (CID 23052093) is (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2F)cc1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate?
The InChIKey is OKMOIEMLITVIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO4/c1-9(20)22-12-5-2-10(3-6-12)16(21)23-13-7-4-11(8-19)14(17)15(13)18/h2-7H,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate?
(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate has a molecular weight of 317.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate is sourced from PubChem (CID 23052093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).