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

C21H23NO3 — CID 134155688

IUPAC(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C21H23NO3/c1-4-5-10-25-19-8-6-16(7-9-19)11-18(15-22)17-12-20(23-2)14-21(13-17)24-3/h6-9,11-14H,4-5,10H2,1-3H3/b18-11+
InChIKeyMTSSVOKOZRUTFT-WOJGMQOQSA-N
MW337.42 g/mol
LogP4.95
Rot. Bonds8

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

(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 134155688) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID134155688
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C21H23NO3/c1-4-5-10-25-19-8-6-16(7-9-19)11-18(15-22)17-12-20(23-2)14-21(13-17)24-3/h6-9,11-14H,4-5,10H2,1-3H3/b18-11+
InChIKeyMTSSVOKOZRUTFT-WOJGMQOQSA-N
XLogP4.95
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile (CID 134155688) is (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile is CCCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is MTSSVOKOZRUTFT-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-5-10-25-19-8-6-16(7-9-19)11-18(15-22)17-12-20(23-2)14-21(13-17)24-3/h6-9,11-14H,4-5,10H2,1-3H3/b18-11+.
What are the key properties of (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 337.42 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 134155688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).