3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile

C17H23NO2 — CID 54032749

IUPAC3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C17H23NO2/c1-6-19-14-11-13(9-8-10-18)16(20-7-2)15(12-14)17(3,4)5/h8-9,11-12H,6-7H2,1-5H3
InChIKeyLGTWAVDGPSFILM-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.32
Rot. Bonds5

About 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile

3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile (PubChem CID 54032749) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile
PubChem CID54032749
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C17H23NO2/c1-6-19-14-11-13(9-8-10-18)16(20-7-2)15(12-14)17(3,4)5/h8-9,11-12H,6-7H2,1-5H3
InChIKeyLGTWAVDGPSFILM-UHFFFAOYSA-N
XLogP4.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile (CID 54032749) is 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile is CCOc1cc(C=CC#N)c(OCC)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile?
The InChIKey is LGTWAVDGPSFILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-6-19-14-11-13(9-8-10-18)16(20-7-2)15(12-14)17(3,4)5/h8-9,11-12H,6-7H2,1-5H3.
What are the key properties of 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile?
3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile has a molecular weight of 273.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2,5-diethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 54032749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).