3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile

C18H16N2O5 — CID 69205614

IUPAC3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-6-4-12(10-15(16)20(21)22)14(8-9-19)13-5-7-17(24-2)18(11-13)25-3/h4-8,10-11H,1-3H3
InChIKeyFWZRDEWVDVEPOW-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.58
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile

3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 69205614) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID69205614
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-6-4-12(10-15(16)20(21)22)14(8-9-19)13-5-7-17(24-2)18(11-13)25-3/h4-8,10-11H,1-3H3
InChIKeyFWZRDEWVDVEPOW-UHFFFAOYSA-N
XLogP3.58
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)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

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
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal
CID 176672805
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
(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
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
CID 61119589
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile (CID 69205614) is 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile is COc1ccc(C(=CC#N)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is FWZRDEWVDVEPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-16-6-4-12(10-15(16)20(21)22)14(8-9-19)13-5-7-17(24-2)18(11-13)25-3/h4-8,10-11H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 340.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 69205614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).