(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile

C19H19NO4 — CID 10019207

IUPAC(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(=C/C#N)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H19NO4/c1-21-15-9-14(10-16(12-15)22-2)17(7-8-20)13-5-6-18(23-3)19(11-13)24-4/h5-7,9-12H,1-4H3/b17-7+
InChIKeyQNZGJJKAOJFFSP-REZTVBANSA-N
MW325.36 g/mol
LogP3.68
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 10019207) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID10019207
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(=C/C#N)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H19NO4/c1-21-15-9-14(10-16(12-15)22-2)17(7-8-20)13-5-6-18(23-3)19(11-13)24-4/h5-7,9-12H,1-4H3/b17-7+
InChIKeyQNZGJJKAOJFFSP-REZTVBANSA-N
XLogP3.68
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethoxyphenyl)-3-(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 (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (CID 10019207) is (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)cc(/C(=C/C#N)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is QNZGJJKAOJFFSP-REZTVBANSA-N. The full InChI is InChI=1S/C19H19NO4/c1-21-15-9-14(10-16(12-15)22-2)17(7-8-20)13-5-6-18(23-3)19(11-13)24-4/h5-7,9-12H,1-4H3/b17-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 325.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 10019207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).