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

C19H19NO3 — CID 70680959

IUPAC3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2cccc(OC)c2)ccc1OC
InChIInChI=1S/C19H19NO3/c1-4-23-19-13-15(8-9-18(19)22-3)17(10-11-20)14-6-5-7-16(12-14)21-2/h5-10,12-13H,4H2,1-3H3
InChIKeySLLFJRFQUSVCAS-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.06
Rot. Bonds6

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

3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile (PubChem CID 70680959) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
PubChem CID70680959
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2cccc(OC)c2)ccc1OC
InChIInChI=1S/C19H19NO3/c1-4-23-19-13-15(8-9-18(19)22-3)17(10-11-20)14-6-5-7-16(12-14)21-2/h5-10,12-13H,4H2,1-3H3
InChIKeySLLFJRFQUSVCAS-UHFFFAOYSA-N
XLogP4.06
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.06
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
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
CID 11544719
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
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-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
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile (CID 70680959) is 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile is CCOc1cc(C(=CC#N)c2cccc(OC)c2)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is SLLFJRFQUSVCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-23-19-13-15(8-9-18(19)22-3)17(10-11-20)14-6-5-7-16(12-14)21-2/h5-10,12-13H,4H2,1-3H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 309.37 g/mol, XLogP of 4.06, 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-(3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 70680959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).