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

C20H21NO3 — CID 11558842

IUPAC(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(=C/C#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/b17-10+
InChIKeyAJQZCACDXGLQGS-LICLKQGHSA-N
MW323.39 g/mol
LogP4.37
Rot. Bonds6

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

(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile (PubChem CID 11558842) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
PubChem CID11558842
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(=C/C#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/b17-10+
InChIKeyAJQZCACDXGLQGS-LICLKQGHSA-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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Related Compounds

(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
CID 11502933
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
CID 11544719
(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 143199007
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-amino-3-methylbutanoate;hydrochloride
CID 11684035
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile (CID 11558842) is (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile is CCOc1cc(/C(=C/C#N)c2ccc(OC)c(C)c2)ccc1OC.
What is the InChIKey of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
The InChIKey is AJQZCACDXGLQGS-LICLKQGHSA-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/b17-10+.
What are the key properties of (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile?
(E)-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 (E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 11558842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).