(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide

C12H16BrNO4 — CID 103850883

IUPAC(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
SMILESCOCC(CCO)NC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-17-8-9(6-7-15)14-12(16)5-3-10-2-4-11(13)18-10/h2-5,9,15H,6-8H2,1H3,(H,14,16)/b5-3+
InChIKeyBUQTUOOORQEHNO-HWKANZROSA-N
MW318.17 g/mol
LogP1.57
Rot. Bonds7

About (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide

(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide (PubChem CID 103850883) 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-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
PubChem CID103850883
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
SMILESCOCC(CCO)NC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-17-8-9(6-7-15)14-12(16)5-3-10-2-4-11(13)18-10/h2-5,9,15H,6-8H2,1H3,(H,14,16)/b5-3+
InChIKeyBUQTUOOORQEHNO-HWKANZROSA-N
XLogP1.57
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromofuran-2-yl)-N-(1-hydroxy-4-methoxybutan-2-yl)prop-2-enamide
CID 114211390
3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79031574
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate
CID 43404147
(E)-3-(4-aminophenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 106161089
(E)-3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
CID 107861463
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide
CID 154775797
(E)-N-(4-hydroxy-1-methoxybutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103850896
(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 113351113
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 103851116
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
3-(5-bromofuran-2-yl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76923723

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide (CID 103850883) is (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide is COCC(CCO)NC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide?
The InChIKey is BUQTUOOORQEHNO-HWKANZROSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-17-8-9(6-7-15)14-12(16)5-3-10-2-4-11(13)18-10/h2-5,9,15H,6-8H2,1H3,(H,14,16)/b5-3+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide has a molecular weight of 318.17 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 103850883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).