ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate

C20H21NO5 — CID 56998715

IUPACethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate
SMILESCCOC(=O)C(C#N)C(OC)(Oc1ccccc1OC)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-4-25-19(22)16(14-21)20(24-3,15-10-6-5-7-11-15)26-18-13-9-8-12-17(18)23-2/h5-13,16H,4H2,1-3H3
InChIKeyJYHRCQQEPHWVEB-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate

ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate (PubChem CID 56998715) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate
PubChem CID56998715
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate
SMILESCCOC(=O)C(C#N)C(OC)(Oc1ccccc1OC)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-4-25-19(22)16(14-21)20(24-3,15-10-6-5-7-11-15)26-18-13-9-8-12-17(18)23-2/h5-13,16H,4H2,1-3H3
InChIKeyJYHRCQQEPHWVEB-UHFFFAOYSA-N
XLogP3.28
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-bromo-2-(2-methoxyphenoxy)acetate
CID 22282008
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
3-amino-1-(2-methoxyphenoxy)-1-phenylpropan-1-ol
CID 69398907
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
ethyl N-[dimethoxy(phenyl)methyl]carbamate
CID 23117021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate?
The IUPAC name of ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate (CID 56998715) is ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate is CCOC(=O)C(C#N)C(OC)(Oc1ccccc1OC)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate?
The InChIKey is JYHRCQQEPHWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-25-19(22)16(14-21)20(24-3,15-10-6-5-7-11-15)26-18-13-9-8-12-17(18)23-2/h5-13,16H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate?
ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate has a molecular weight of 355.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate is sourced from PubChem (CID 56998715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).