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

C19H16N2O5 — CID 126089879

IUPAC(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2OC)OCO3)cc1
InChIInChI=1S/C19H16N2O5/c1-23-15-5-3-14(4-6-15)21-19(22)13(10-20)7-12-8-17-18(26-11-25-17)9-16(12)24-2/h3-9H,11H2,1-2H3,(H,21,22)/b13-7+
InChIKeyBGXJHAZEMFRKPL-NTUHNPAUSA-N
MW352.35 g/mol
LogP2.98
Rot. Bonds5

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

(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126089879) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID126089879
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2OC)OCO3)cc1
InChIInChI=1S/C19H16N2O5/c1-23-15-5-3-14(4-6-15)21-19(22)13(10-20)7-12-8-17-18(26-11-25-17)9-16(12)24-2/h3-9H,11H2,1-2H3,(H,21,22)/b13-7+
InChIKeyBGXJHAZEMFRKPL-NTUHNPAUSA-N
XLogP2.98
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.98
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'}

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Related Compounds

(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)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126235904
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7927639
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6164143
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 126089879) is (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2OC)OCO3)cc1.
What is the InChIKey of (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is BGXJHAZEMFRKPL-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-23-15-5-3-14(4-6-15)21-19(22)13(10-20)7-12-8-17-18(26-11-25-17)9-16(12)24-2/h3-9H,11H2,1-2H3,(H,21,22)/b13-7+.
What are the key properties of (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 352.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126089879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).