4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile

C14H17NO3 — CID 103489296

IUPAC4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile
SMILESCCOCC(C)OCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO3/c1-3-17-9-11(2)18-10-14(16)13-6-4-12(8-15)5-7-13/h4-7,11H,3,9-10H2,1-2H3
InChIKeyRWPDGXNMUPURDU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.18
Rot. Bonds7

About 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile

4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile (PubChem CID 103489296) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile
PubChem CID103489296
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile
SMILESCCOCC(C)OCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO3/c1-3-17-9-11(2)18-10-14(16)13-6-4-12(8-15)5-7-13/h4-7,11H,3,9-10H2,1-2H3
InChIKeyRWPDGXNMUPURDU-UHFFFAOYSA-N
XLogP2.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hexoxyacetyl)benzonitrile
CID 43800645
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
2-butan-2-yloxy-1-(4-ethylphenyl)ethanone
CID 60904693
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile
CID 103488216
4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
CID 82956291
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile (CID 103489296) is 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile is CCOCC(C)OCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile?
The InChIKey is RWPDGXNMUPURDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-17-9-11(2)18-10-14(16)13-6-4-12(8-15)5-7-13/h4-7,11H,3,9-10H2,1-2H3.
What are the key properties of 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile?
4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile has a molecular weight of 247.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile is sourced from PubChem (CID 103489296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).