ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate

C22H23NO4 — CID 69121808

IUPACethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cccc(C=CC#N)c2)cc1C
InChIInChI=1S/C22H23NO4/c1-5-25-21(24)22(3,4)27-20-12-11-19(14-16(20)2)26-18-10-6-8-17(15-18)9-7-13-23/h6-12,14-15H,5H2,1-4H3
InChIKeyQFIWTBNOGXCADE-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.04
Rot. Bonds7

About ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 69121808) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID69121808
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cccc(C=CC#N)c2)cc1C
InChIInChI=1S/C22H23NO4/c1-5-25-21(24)22(3,4)27-20-12-11-19(14-16(20)2)26-18-10-6-8-17(15-18)9-7-13-23/h6-12,14-15H,5H2,1-4H3
InChIKeyQFIWTBNOGXCADE-UHFFFAOYSA-N
XLogP5.04
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate (CID 69121808) is ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Oc2cccc(C=CC#N)c2)cc1C.
What is the InChIKey of ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is QFIWTBNOGXCADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-5-25-21(24)22(3,4)27-20-12-11-19(14-16(20)2)26-18-10-6-8-17(15-18)9-7-13-23/h6-12,14-15H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 365.43 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 69121808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).