(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C20H19NO5 — CID 127029193

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C20H19NO5/c1-22-18-10-14(11-19(23-2)20(18)24-3)15(12-21)8-13-4-5-16-17(9-13)26-7-6-25-16/h4-5,8-11H,6-7H2,1-3H3/b15-8+
InChIKeyLYTRPUZXLFZSPO-OVCLIPMQSA-N
MW353.37 g/mol
LogP3.55
Rot. Bonds5

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 127029193) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID127029193
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C20H19NO5/c1-22-18-10-14(11-19(23-2)20(18)24-3)15(12-21)8-13-4-5-16-17(9-13)26-7-6-25-16/h4-5,8-11H,6-7H2,1-3H3/b15-8+
InChIKeyLYTRPUZXLFZSPO-OVCLIPMQSA-N
XLogP3.55
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 127029193) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(C#N)=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is LYTRPUZXLFZSPO-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H19NO5/c1-22-18-10-14(11-19(23-2)20(18)24-3)15(12-21)8-13-4-5-16-17(9-13)26-7-6-25-16/h4-5,8-11H,6-7H2,1-3H3/b15-8+.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 353.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 127029193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).