(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile

C20H17NO6 — CID 177458470

IUPAC(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H17NO6/c1-23-18-8-13(9-19(24-2)20(18)25-3)14(10-21)6-15(22)12-4-5-16-17(7-12)27-11-26-16/h4-9H,11H2,1-3H3/b14-6+
InChIKeyGFEOXXFKMYRVGX-MKMNVTDBSA-N
MW367.36 g/mol
LogP3.23
Rot. Bonds6

About (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile

(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile (PubChem CID 177458470) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile
PubChem CID177458470
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H17NO6/c1-23-18-8-13(9-19(24-2)20(18)25-3)14(10-21)6-15(22)12-4-5-16-17(7-12)27-11-26-16/h4-9H,11H2,1-3H3/b14-6+
InChIKeyGFEOXXFKMYRVGX-MKMNVTDBSA-N
XLogP3.23
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile?
The IUPAC name of (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile (CID 177458470) is (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile?
The canonical SMILES for (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile is COc1cc(/C(C#N)=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile?
The InChIKey is GFEOXXFKMYRVGX-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H17NO6/c1-23-18-8-13(9-19(24-2)20(18)25-3)14(10-21)6-15(22)12-4-5-16-17(7-12)27-11-26-16/h4-9H,11H2,1-3H3/b14-6+.
What are the key properties of (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile?
(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile has a molecular weight of 367.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile is sourced from PubChem (CID 177458470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).