ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate

C15H19NO3 — CID 141362183

IUPACethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H19NO3/c1-5-15(3,14(17)19-6-2)12-8-7-11(10-16)13(9-12)18-4/h7-9H,5-6H2,1-4H3
InChIKeyIFMWVKWLHOBWHF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate

ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate (PubChem CID 141362183) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
PubChem CID141362183
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H19NO3/c1-5-15(3,14(17)19-6-2)12-8-7-11(10-16)13(9-12)18-4/h7-9H,5-6H2,1-4H3
InChIKeyIFMWVKWLHOBWHF-UHFFFAOYSA-N
XLogP2.80
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate?
The IUPAC name of ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate (CID 141362183) is ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate is CCOC(=O)C(C)(CC)c1ccc(C#N)c(OC)c1.
What is the InChIKey of ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate?
The InChIKey is IFMWVKWLHOBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-15(3,14(17)19-6-2)12-8-7-11(10-16)13(9-12)18-4/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate?
ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate has a molecular weight of 261.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate is sourced from PubChem (CID 141362183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).