3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile

C19H17NO3 — CID 2974015

IUPAC3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc2c(cc1C=C(C#N)c1ccc(C)cc1)OCO2
InChIInChI=1S/C19H17NO3/c1-3-21-17-10-19-18(22-12-23-19)9-15(17)8-16(11-20)14-6-4-13(2)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyOYNHELCVPJJUOF-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.19
Rot. Bonds4

About 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile

3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 2974015) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID2974015
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc2c(cc1C=C(C#N)c1ccc(C)cc1)OCO2
InChIInChI=1S/C19H17NO3/c1-3-21-17-10-19-18(22-12-23-19)9-15(17)8-16(11-20)14-6-4-13(2)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyOYNHELCVPJJUOF-UHFFFAOYSA-N
XLogP4.19
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7514992
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
6-ethoxy-1,3-benzodioxole-5-carbonitrile
CID 130132312
(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954941

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile (CID 2974015) is 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile is CCOc1cc2c(cc1C=C(C#N)c1ccc(C)cc1)OCO2.
What is the InChIKey of 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is OYNHELCVPJJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-21-17-10-19-18(22-12-23-19)9-15(17)8-16(11-20)14-6-4-13(2)5-7-14/h4-10H,3,12H2,1-2H3.
What are the key properties of 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile?
3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2974015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).