4-(2-ethoxy-6-formylphenoxy)butanenitrile

C13H15NO3 — CID 43366511

IUPAC4-(2-ethoxy-6-formylphenoxy)butanenitrile
SMILESCCOc1cccc(C=O)c1OCCCC#N
InChIInChI=1S/C13H15NO3/c1-2-16-12-7-5-6-11(10-15)13(12)17-9-4-3-8-14/h5-7,10H,2-4,9H2,1H3
InChIKeyMVBCFGVMUWQVBK-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.58
Rot. Bonds7

About 4-(2-ethoxy-6-formylphenoxy)butanenitrile

4-(2-ethoxy-6-formylphenoxy)butanenitrile (PubChem CID 43366511) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2-ethoxy-6-formylphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-ethoxy-6-formylphenoxy)butanenitrile
PubChem CID43366511
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(2-ethoxy-6-formylphenoxy)butanenitrile
SMILESCCOc1cccc(C=O)c1OCCCC#N
InChIInChI=1S/C13H15NO3/c1-2-16-12-7-5-6-11(10-15)13(12)17-9-4-3-8-14/h5-7,10H,2-4,9H2,1H3
InChIKeyMVBCFGVMUWQVBK-UHFFFAOYSA-N
XLogP2.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
CID 61491424
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554
4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
CID 60881898
2-[(2-ethoxy-6-formylphenoxy)methyl]benzonitrile
CID 43366521
5-[2-(aminomethyl)-6-ethoxyphenoxy]pentanenitrile
CID 54966365
4-[2-ethoxy-6-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057649
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
CID 43366499
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-6-formylphenoxy)butanenitrile?
The IUPAC name of 4-(2-ethoxy-6-formylphenoxy)butanenitrile (CID 43366511) is 4-(2-ethoxy-6-formylphenoxy)butanenitrile.
What is the SMILES notation for 4-(2-ethoxy-6-formylphenoxy)butanenitrile?
The canonical SMILES for 4-(2-ethoxy-6-formylphenoxy)butanenitrile is CCOc1cccc(C=O)c1OCCCC#N.
What is the InChIKey of 4-(2-ethoxy-6-formylphenoxy)butanenitrile?
The InChIKey is MVBCFGVMUWQVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-16-12-7-5-6-11(10-15)13(12)17-9-4-3-8-14/h5-7,10H,2-4,9H2,1H3.
What are the key properties of 4-(2-ethoxy-6-formylphenoxy)butanenitrile?
4-(2-ethoxy-6-formylphenoxy)butanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-6-formylphenoxy)butanenitrile is sourced from PubChem (CID 43366511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).