(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile

C16H21NO5 — CID 70630051

IUPAC(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
SMILESCOCCO/C=C(\C#N)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H21NO5/c1-18-5-6-22-11-13(10-17)7-12-8-14(19-2)16(21-4)15(9-12)20-3/h8-9,11H,5-7H2,1-4H3/b13-11-
InChIKeyQZBNMPWAUYCXCL-QBFSEMIESA-N
MW307.35 g/mol
LogP2.33
Rot. Bonds9

About (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile

(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile (PubChem CID 70630051) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
PubChem CID70630051
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
SMILESCOCCO/C=C(\C#N)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H21NO5/c1-18-5-6-22-11-13(10-17)7-12-8-14(19-2)16(21-4)15(9-12)20-3/h8-9,11H,5-7H2,1-4H3/b13-11-
InChIKeyQZBNMPWAUYCXCL-QBFSEMIESA-N
XLogP2.33
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]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

Related Compounds

2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile
CID 70617725
2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54335821
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
CID 115172248
3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile
CID 70568921
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
[4-(2-methoxyethyl)phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8867360
N-(2-methoxyethoxy)-1-(3,4,5-trimethoxyphenyl)methanamine
CID 82714412
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573383
(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 101007984
N-[2-(methylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 119503323
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
N-(2,2,2-trifluoroethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18105578

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile (CID 70630051) is (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile is COCCO/C=C(\C#N)Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile?
The InChIKey is QZBNMPWAUYCXCL-QBFSEMIESA-N. The full InChI is InChI=1S/C16H21NO5/c1-18-5-6-22-11-13(10-17)7-12-8-14(19-2)16(21-4)15(9-12)20-3/h8-9,11H,5-7H2,1-4H3/b13-11-.
What are the key properties of (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile?
(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 70630051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).