3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile

C17H14FNO3 — CID 8676993

IUPAC3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1cccc(F)c1
InChIInChI=1S/C17H14FNO3/c1-2-21-17-8-12(10-19)6-7-16(17)22-11-15(20)13-4-3-5-14(18)9-13/h3-9H,2,11H2,1H3
InChIKeyNLGVLWUPAIKJQL-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.36
Rot. Bonds6

About 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile

3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile (PubChem CID 8676993) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
PubChem CID8676993
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1cccc(F)c1
InChIInChI=1S/C17H14FNO3/c1-2-21-17-8-12(10-19)6-7-16(17)22-11-15(20)13-4-3-5-14(18)9-13/h3-9H,2,11H2,1H3
InChIKeyNLGVLWUPAIKJQL-UHFFFAOYSA-N
XLogP3.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
2-(4-cyano-2-ethoxyphenoxy)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 18202482
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]benzohydrazide
CID 27006212
2-(4-cyano-2-ethoxyphenoxy)-N-(2,5-difluorophenyl)acetamide
CID 7992848
4-[2-(3-chlorophenyl)-2-oxoethoxy]-3-fluorobenzonitrile
CID 103793495
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 8666868
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
1-(3-fluorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43612412

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile (CID 8676993) is 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile is CCOc1cc(C#N)ccc1OCC(=O)c1cccc(F)c1.
What is the InChIKey of 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is NLGVLWUPAIKJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-2-21-17-8-12(10-19)6-7-16(17)22-11-15(20)13-4-3-5-14(18)9-13/h3-9H,2,11H2,1H3.
What are the key properties of 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile?
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 299.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 8676993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).