ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate

C16H19NO4 — CID 10589507

IUPACethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
SMILESCCOC(=O)C(C#N)C(CC(C)=O)c1cccc(OC)c1
InChIInChI=1S/C16H19NO4/c1-4-21-16(19)15(10-17)14(8-11(2)18)12-6-5-7-13(9-12)20-3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyNLHYRTGIRGVZNN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.46
Rot. Bonds7

About ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate

ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate (PubChem CID 10589507) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
PubChem CID10589507
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
SMILESCCOC(=O)C(C#N)C(CC(C)=O)c1cccc(OC)c1
InChIInChI=1S/C16H19NO4/c1-4-21-16(19)15(10-17)14(8-11(2)18)12-6-5-7-13(9-12)20-3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyNLHYRTGIRGVZNN-UHFFFAOYSA-N
XLogP2.46
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.46
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-(3-methoxyphenyl)-5-oxohexanoate?
The IUPAC name of ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate (CID 10589507) is ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate?
The canonical SMILES for ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate is CCOC(=O)C(C#N)C(CC(C)=O)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate?
The InChIKey is NLHYRTGIRGVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-21-16(19)15(10-17)14(8-11(2)18)12-6-5-7-13(9-12)20-3/h5-7,9,14-15H,4,8H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate?
ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate has a molecular weight of 289.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate is sourced from PubChem (CID 10589507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).