methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate

C16H12FNO3 — CID 103758781

IUPACmethyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H12FNO3/c1-20-16(19)12-3-5-14(6-4-12)21-10-11-2-7-15(17)13(8-11)9-18/h2-8H,10H2,1H3
InChIKeyUQUYXLFDNNDNGH-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.06
Rot. Bonds4

About methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate

methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate (PubChem CID 103758781) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
PubChem CID103758781
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Namemethyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H12FNO3/c1-20-16(19)12-3-5-14(6-4-12)21-10-11-2-7-15(17)13(8-11)9-18/h2-8H,10H2,1H3
InChIKeyUQUYXLFDNNDNGH-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 107882405
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate (CID 103758781) is methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate?
The InChIKey is UQUYXLFDNNDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-16(19)12-3-5-14(6-4-12)21-10-11-2-7-15(17)13(8-11)9-18/h2-8H,10H2,1H3.
What are the key properties of methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate?
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate has a molecular weight of 285.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 103758781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).