ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate

C20H27NO4 — CID 3129801

IUPACethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(OC)cc1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3
InChIKeyZKJYSYRVQLSDGW-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate

ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate (PubChem CID 3129801) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate
PubChem CID3129801
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(OC)cc1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3
InChIKeyZKJYSYRVQLSDGW-UHFFFAOYSA-N
XLogP3.69
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate (CID 3129801) is ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate is CCOC(=O)C(C#N)C(c1ccc(OC)cc1)C1CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZKJYSYRVQLSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3.
What are the key properties of ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate?
ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 345.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 3129801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).