(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile

C20H21NO3 — CID 134139010

IUPAC(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C20H21NO3/c1-4-9-24-18-7-5-15(6-8-18)10-17(14-21)16-11-19(22-2)13-20(12-16)23-3/h5-8,10-13H,4,9H2,1-3H3/b17-10+
InChIKeyPTZLJWRPYRSMIK-LICLKQGHSA-N
MW323.39 g/mol
LogP4.56
Rot. Bonds7

About (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile

(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile (PubChem CID 134139010) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile
PubChem CID134139010
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C20H21NO3/c1-4-9-24-18-7-5-15(6-8-18)10-17(14-21)16-11-19(22-2)13-20(12-16)23-3/h5-8,10-13H,4,9H2,1-3H3/b17-10+
InChIKeyPTZLJWRPYRSMIK-LICLKQGHSA-N
XLogP4.56
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile (CID 134139010) is (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is PTZLJWRPYRSMIK-LICLKQGHSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-9-24-18-7-5-15(6-8-18)10-17(14-21)16-11-19(22-2)13-20(12-16)23-3/h5-8,10-13H,4,9H2,1-3H3/b17-10+.
What are the key properties of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile?
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 323.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 134139010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).