(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide

C16H19NO3 — CID 115776317

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCN(CCO)C(=O)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO3/c1-2-8-17(9-10-18)16(19)6-4-13-3-5-15-14(12-13)7-11-20-15/h2-6,12,18H,1,7-11H2/b6-4+
InChIKeyWJQHLBRKJZYUMC-GQCTYLIASA-N
MW273.33 g/mol
LogP1.64
Rot. Bonds6

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide (PubChem CID 115776317) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide
PubChem CID115776317
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCN(CCO)C(=O)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C16H19NO3/c1-2-8-17(9-10-18)16(19)6-4-13-3-5-15-14(12-13)7-11-20-15/h2-6,12,18H,1,7-11H2/b6-4+
InChIKeyWJQHLBRKJZYUMC-GQCTYLIASA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870213
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 60558581
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide (CID 115776317) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide is C=CCN(CCO)C(=O)/C=C/c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is WJQHLBRKJZYUMC-GQCTYLIASA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-8-17(9-10-18)16(19)6-4-13-3-5-15-14(12-13)7-11-20-15/h2-6,12,18H,1,7-11H2/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 273.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 115776317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).