3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile

C20H21NO3 — CID 69204029

IUPAC3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2ccc(OC)c(C)c2)ccc1OC
InChIInChI=1S/C20H21NO3/c1-5-24-20-13-16(7-9-19(20)23-4)17(10-11-21)15-6-8-18(22-3)14(2)12-15/h6-10,12-13H,5H2,1-4H3
InChIKeyAJQZCACDXGLQGS-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.37
Rot. Bonds6

About 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile

3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile (PubChem CID 69204029) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
PubChem CID69204029
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2ccc(OC)c(C)c2)ccc1OC
InChIInChI=1S/C20H21NO3/c1-5-24-20-13-16(7-9-19(20)23-4)17(10-11-21)15-6-8-18(22-3)14(2)12-15/h6-10,12-13H,5H2,1-4H3
InChIKeyAJQZCACDXGLQGS-UHFFFAOYSA-N
XLogP4.37
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile (CID 69204029) is 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile is CCOc1cc(C(=CC#N)c2ccc(OC)c(C)c2)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
The InChIKey is AJQZCACDXGLQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-5-24-20-13-16(7-9-19(20)23-4)17(10-11-21)15-6-8-18(22-3)14(2)12-15/h6-10,12-13H,5H2,1-4H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile has a molecular weight of 323.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 69204029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).