3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile

C22H24FNO2 — CID 54452310

IUPAC3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCCOc1cc(C(C)C)c(C=CC#N)c(-c2ccc(F)cc2)c1OCC
InChIInChI=1S/C22H24FNO2/c1-5-25-20-14-19(15(3)4)18(8-7-13-24)21(22(20)26-6-2)16-9-11-17(23)12-10-16/h7-12,14-15H,5-6H2,1-4H3
InChIKeyWVTYGMQFJIFPMC-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.95
Rot. Bonds7

About 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile

3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile (PubChem CID 54452310) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
PubChem CID54452310
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCCOc1cc(C(C)C)c(C=CC#N)c(-c2ccc(F)cc2)c1OCC
InChIInChI=1S/C22H24FNO2/c1-5-25-20-14-19(15(3)4)18(8-7-13-24)21(22(20)26-6-2)16-9-11-17(23)12-10-16/h7-12,14-15H,5-6H2,1-4H3
InChIKeyWVTYGMQFJIFPMC-UHFFFAOYSA-N
XLogP5.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.95
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-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile (CID 54452310) is 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile is CCOc1cc(C(C)C)c(C=CC#N)c(-c2ccc(F)cc2)c1OCC.
What is the InChIKey of 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile?
The InChIKey is WVTYGMQFJIFPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-5-25-20-14-19(15(3)4)18(8-7-13-24)21(22(20)26-6-2)16-9-11-17(23)12-10-16/h7-12,14-15H,5-6H2,1-4H3.
What are the key properties of 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile?
3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile has a molecular weight of 353.44 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile is sourced from PubChem (CID 54452310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).