(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide

C19H14Cl2N2O4 — CID 126106524

IUPAC(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(Cl)cc1Cl)OCO2
InChIInChI=1S/C19H14Cl2N2O4/c1-2-25-16-8-18-17(26-10-27-18)6-11(16)5-12(9-22)19(24)23-15-4-3-13(20)7-14(15)21/h3-8H,2,10H2,1H3,(H,23,24)/b12-5+
InChIKeyVJHFPQCXHFOIMV-LFYBBSHMSA-N
MW405.24 g/mol
LogP4.67
Rot. Bonds5

About (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 126106524) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID126106524
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(Cl)cc1Cl)OCO2
InChIInChI=1S/C19H14Cl2N2O4/c1-2-25-16-8-18-17(26-10-27-18)6-11(16)5-12(9-22)19(24)23-15-4-3-13(20)7-14(15)21/h3-8H,2,10H2,1H3,(H,23,24)/b12-5+
InChIKeyVJHFPQCXHFOIMV-LFYBBSHMSA-N
XLogP4.67
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 28701335
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126099945
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534725
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide (CID 126106524) is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide is CCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(Cl)cc1Cl)OCO2.
What is the InChIKey of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is VJHFPQCXHFOIMV-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-2-25-16-8-18-17(26-10-27-18)6-11(16)5-12(9-22)19(24)23-15-4-3-13(20)7-14(15)21/h3-8H,2,10H2,1H3,(H,23,24)/b12-5+.
What are the key properties of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 405.24 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 126106524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).