(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate

C16H12FNO3 — CID 26891903

IUPAC(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)Cc1cccc(F)c1
InChIInChI=1S/C16H12FNO3/c1-20-15-8-12(10-18)5-6-14(15)21-16(19)9-11-3-2-4-13(17)7-11/h2-8H,9H2,1H3
InChIKeyJFJFEJHWSXEPKW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.85
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate

(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate (PubChem CID 26891903) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
PubChem CID26891903
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)Cc1cccc(F)c1
InChIInChI=1S/C16H12FNO3/c1-20-15-8-12(10-18)5-6-14(15)21-16(19)9-11-3-2-4-13(17)7-11/h2-8H,9H2,1H3
InChIKeyJFJFEJHWSXEPKW-UHFFFAOYSA-N
XLogP2.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.85
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

(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8800017
(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate
CID 134005210
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate
CID 22830348
4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 55987376
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate (CID 26891903) is (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate is COc1cc(C#N)ccc1OC(=O)Cc1cccc(F)c1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate?
The InChIKey is JFJFEJHWSXEPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-15-8-12(10-18)5-6-14(15)21-16(19)9-11-3-2-4-13(17)7-11/h2-8H,9H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate?
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate has a molecular weight of 285.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 26891903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).