ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate

C20H20N2O6 — CID 69115302

IUPACethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2ccc([N+](=O)[O-])c(C#N)c2)cc1C
InChIInChI=1S/C20H20N2O6/c1-5-26-19(23)20(3,4)28-18-9-7-15(10-13(18)2)27-16-6-8-17(22(24)25)14(11-16)12-21/h6-11H,5H2,1-4H3
InChIKeyRWDPMQADWZWNGA-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.29
Rot. Bonds7

About ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate (PubChem CID 69115302) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
PubChem CID69115302
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2ccc([N+](=O)[O-])c(C#N)c2)cc1C
InChIInChI=1S/C20H20N2O6/c1-5-26-19(23)20(3,4)28-18-9-7-15(10-13(18)2)27-16-6-8-17(22(24)25)14(11-16)12-21/h6-11H,5H2,1-4H3
InChIKeyRWDPMQADWZWNGA-UHFFFAOYSA-N
XLogP4.29
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 58853834
ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 69121808
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 58853654
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
CID 58853697
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate (CID 69115302) is ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Oc2ccc([N+](=O)[O-])c(C#N)c2)cc1C.
What is the InChIKey of ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is RWDPMQADWZWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-5-26-19(23)20(3,4)28-18-9-7-15(10-13(18)2)27-16-6-8-17(22(24)25)14(11-16)12-21/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 384.39 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 69115302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).