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

C20H21NO5 — CID 69203166

IUPAC3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21NO5/c1-22-16-7-6-13(10-17(16)23-2)15(8-9-21)14-11-18(24-3)20(26-5)19(12-14)25-4/h6-8,10-12H,1-5H3
InChIKeyUYRLBVHNBIPJGW-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.68
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 69203166) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID69203166
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21NO5/c1-22-16-7-6-13(10-17(16)23-2)15(8-9-21)14-11-18(24-3)20(26-5)19(12-14)25-4/h6-8,10-12H,1-5H3
InChIKeyUYRLBVHNBIPJGW-UHFFFAOYSA-N
XLogP3.68
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 69203166) is 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(C(=CC#N)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UYRLBVHNBIPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-22-16-7-6-13(10-17(16)23-2)15(8-9-21)14-11-18(24-3)20(26-5)19(12-14)25-4/h6-8,10-12H,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 355.39 g/mol, XLogP of 3.68, 7 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-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69203166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).