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

C19H16N2O4 — CID 126108559

IUPAC(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccccc1)OCO2
InChIInChI=1S/C19H16N2O4/c1-2-23-16-10-18-17(24-12-25-18)9-13(16)8-14(11-20)19(22)21-15-6-4-3-5-7-15/h3-10H,2,12H2,1H3,(H,21,22)/b14-8+
InChIKeyVITDDGFXRUQPBW-RIYZIHGNSA-N
MW336.35 g/mol
LogP3.36
Rot. Bonds5

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

(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide (PubChem CID 126108559) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
PubChem CID126108559
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccccc1)OCO2
InChIInChI=1S/C19H16N2O4/c1-2-23-16-10-18-17(24-12-25-18)9-13(16)8-14(11-20)19(22)21-15-6-4-3-5-7-15/h3-10H,2,12H2,1H3,(H,21,22)/b14-8+
InChIKeyVITDDGFXRUQPBW-RIYZIHGNSA-N
XLogP3.36
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.36
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)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 28701335
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126106524
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(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-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 4806082
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126245570
(E)-2-cyano-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 6213529

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide (CID 126108559) is (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide is CCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccccc1)OCO2.
What is the InChIKey of (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide?
The InChIKey is VITDDGFXRUQPBW-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-23-16-10-18-17(24-12-25-18)9-13(16)8-14(11-20)19(22)21-15-6-4-3-5-7-15/h3-10H,2,12H2,1H3,(H,21,22)/b14-8+.
What are the key properties of (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide?
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 126108559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).