(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C26H19BrCl2N2O5 — CID 124534725

IUPAC(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H19BrCl2N2O5/c1-2-33-23-10-16(9-17(12-30)26(32)31-20-5-3-4-19(28)25(20)29)18(27)11-24(23)34-13-15-6-7-21-22(8-15)36-14-35-21/h3-11H,2,13-14H2,1H3,(H,31,32)/b17-9-
InChIKeyFQSGBZPHQSCKRU-MFOYZWKCSA-N
MW590.26 g/mol
LogP7.01
Rot. Bonds8

About (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124534725) has the molecular formula C26H19BrCl2N2O5 and a molecular weight of 590.26 g/mol. Its IUPAC name is (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID124534725
Molecular FormulaC26H19BrCl2N2O5
Molecular Weight590.26 g/mol
Exact Mass587.99
IUPAC Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H19BrCl2N2O5/c1-2-33-23-10-16(9-17(12-30)26(32)31-20-5-3-4-19(28)25(20)29)18(27)11-24(23)34-13-15-6-7-21-22(8-15)36-14-35-21/h3-11H,2,13-14H2,1H3,(H,31,32)/b17-9-
InChIKeyFQSGBZPHQSCKRU-MFOYZWKCSA-N
XLogP7.01
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.26
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide 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 (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124534725) is (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is FQSGBZPHQSCKRU-MFOYZWKCSA-N. The full InChI is InChI=1S/C26H19BrCl2N2O5/c1-2-33-23-10-16(9-17(12-30)26(32)31-20-5-3-4-19(28)25(20)29)18(27)11-24(23)34-13-15-6-7-21-22(8-15)36-14-35-21/h3-11H,2,13-14H2,1H3,(H,31,32)/b17-9-.
What are the key properties of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 590.26 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124534725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).