3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

C20H21NO4 — CID 69205027

IUPAC3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2cc(OC)cc(OC)c2)ccc1OC
InChIInChI=1S/C20H21NO4/c1-5-25-20-12-14(6-7-19(20)24-4)18(8-9-21)15-10-16(22-2)13-17(11-15)23-3/h6-8,10-13H,5H2,1-4H3
InChIKeyUZJJLBYHSDGPBB-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.07
Rot. Bonds7

About 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 69205027) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID69205027
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2cc(OC)cc(OC)c2)ccc1OC
InChIInChI=1S/C20H21NO4/c1-5-25-20-12-14(6-7-19(20)24-4)18(8-9-21)15-10-16(22-2)13-17(11-15)23-3/h6-8,10-13H,5H2,1-4H3
InChIKeyUZJJLBYHSDGPBB-UHFFFAOYSA-N
XLogP4.07
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile (CID 69205027) is 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile is CCOc1cc(C(=CC#N)c2cc(OC)cc(OC)c2)ccc1OC.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UZJJLBYHSDGPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-5-25-20-12-14(6-7-19(20)24-4)18(8-9-21)15-10-16(22-2)13-17(11-15)23-3/h6-8,10-13H,5H2,1-4H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 339.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69205027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).