(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide

C20H20N2O4 — CID 7911781

IUPAC(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)NCc1ccco1)O[C@@H](C)C2
InChIInChI=1S/C20H20N2O4/c1-3-24-18-9-14-7-13(2)26-19(14)10-15(18)8-16(11-21)20(23)22-12-17-5-4-6-25-17/h4-6,8-10,13H,3,7,12H2,1-2H3,(H,22,23)/b16-8+/t13-/m0/s1
InChIKeyONGUBNBPWUAILA-MJOIQJIUSA-N
MW352.39 g/mol
LogP3.23
Rot. Bonds6

About (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 7911781) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID7911781
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)NCc1ccco1)O[C@@H](C)C2
InChIInChI=1S/C20H20N2O4/c1-3-24-18-9-14-7-13(2)26-19(14)10-15(18)8-16(11-21)20(23)22-12-17-5-4-6-25-17/h4-6,8-10,13H,3,7,12H2,1-2H3,(H,22,23)/b16-8+/t13-/m0/s1
InChIKeyONGUBNBPWUAILA-MJOIQJIUSA-N
XLogP3.23
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.23
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-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 6879600
(E)-2-cyano-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 6213529
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 134062588
ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7480420
(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7927639
propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7509344
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-(2-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 19183763
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(furan-2-yl)methanamine
CID 30044771
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 1116709
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863388
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide (CID 7911781) is (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide is CCOc1cc2c(cc1/C=C(\C#N)C(=O)NCc1ccco1)O[C@@H](C)C2.
What is the InChIKey of (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is ONGUBNBPWUAILA-MJOIQJIUSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-24-18-9-14-7-13(2)26-19(14)10-15(18)8-16(11-21)20(23)22-12-17-5-4-6-25-17/h4-6,8-10,13H,3,7,12H2,1-2H3,(H,22,23)/b16-8+/t13-/m0/s1.
What are the key properties of (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 7911781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).