ethane;4-(2-formyl-4-methylphenoxy)benzonitrile

C17H17NO2 — CID 143820055

IUPACethane;4-(2-formyl-4-methylphenoxy)benzonitrile
SMILESCC.Cc1ccc(Oc2ccc(C#N)cc2)c(C=O)c1
InChIInChI=1S/C15H11NO2.C2H6/c1-11-2-7-15(13(8-11)10-17)18-14-5-3-12(9-16)4-6-14;1-2/h2-8,10H,1H3;1-2H3
InChIKeyFFYIUWULFMIANM-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.50
Rot. Bonds3

About ethane;4-(2-formyl-4-methylphenoxy)benzonitrile

ethane;4-(2-formyl-4-methylphenoxy)benzonitrile (PubChem CID 143820055) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethane;4-(2-formyl-4-methylphenoxy)benzonitrile.

Molecular Properties

Compound Nameethane;4-(2-formyl-4-methylphenoxy)benzonitrile
PubChem CID143820055
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Nameethane;4-(2-formyl-4-methylphenoxy)benzonitrile
SMILESCC.Cc1ccc(Oc2ccc(C#N)cc2)c(C=O)c1
InChIInChI=1S/C15H11NO2.C2H6/c1-11-2-7-15(13(8-11)10-17)18-14-5-3-12(9-16)4-6-14;1-2/h2-8,10H,1H3;1-2H3
InChIKeyFFYIUWULFMIANM-UHFFFAOYSA-N
XLogP4.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(4-methoxyphenoxy)-5-methylbenzaldehyde
CID 143820051
4-(5-bromo-2-formylphenoxy)benzonitrile
CID 43364710
[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
CID 175674958
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943
2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
CID 51358055
2-(4,5-difluoro-2-methylphenoxy)-5-methylbenzaldehyde
CID 114276745
5-methyl-2-(2-phenoxyethoxy)benzaldehyde
CID 54794871
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
CID 90871272
3-(2-formylphenoxy)benzonitrile
CID 28603906
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999

Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-formyl-4-methylphenoxy)benzonitrile?
The IUPAC name of ethane;4-(2-formyl-4-methylphenoxy)benzonitrile (CID 143820055) is ethane;4-(2-formyl-4-methylphenoxy)benzonitrile.
What is the SMILES notation for ethane;4-(2-formyl-4-methylphenoxy)benzonitrile?
The canonical SMILES for ethane;4-(2-formyl-4-methylphenoxy)benzonitrile is CC.Cc1ccc(Oc2ccc(C#N)cc2)c(C=O)c1.
What is the InChIKey of ethane;4-(2-formyl-4-methylphenoxy)benzonitrile?
The InChIKey is FFYIUWULFMIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2.C2H6/c1-11-2-7-15(13(8-11)10-17)18-14-5-3-12(9-16)4-6-14;1-2/h2-8,10H,1H3;1-2H3.
What are the key properties of ethane;4-(2-formyl-4-methylphenoxy)benzonitrile?
ethane;4-(2-formyl-4-methylphenoxy)benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-formyl-4-methylphenoxy)benzonitrile is sourced from PubChem (CID 143820055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).