(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide

C12H16BrNO4 — CID 113351113

IUPAC(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(CCO)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-17-9-7-14(6-8-15)12(16)5-3-10-2-4-11(13)18-10/h2-5,15H,6-9H2,1H3/b5-3+
InChIKeyWUIJUDBNEGUDHT-HWKANZROSA-N
MW318.17 g/mol
LogP1.52
Rot. Bonds7

About (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide

(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 113351113) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID113351113
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(CCO)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-17-9-7-14(6-8-15)12(16)5-3-10-2-4-11(13)18-10/h2-5,15H,6-9H2,1H3/b5-3+
InChIKeyWUIJUDBNEGUDHT-HWKANZROSA-N
XLogP1.52
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide (CID 113351113) is (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide is COCCN(CCO)C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is WUIJUDBNEGUDHT-HWKANZROSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-17-9-7-14(6-8-15)12(16)5-3-10-2-4-11(13)18-10/h2-5,15H,6-9H2,1H3/b5-3+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 318.17 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 113351113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).