(E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide

C13H16BrNO3 — CID 6433886

IUPAC(E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)NO)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-2-3-8-18-12-6-4-10(9-11(12)14)5-7-13(16)15-17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16)/b7-5+
InChIKeyFSDNIHUUBAWDFE-FNORWQNLSA-N
MW314.18 g/mol
LogP3.15
Rot. Bonds6

About (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide

(E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide (PubChem CID 6433886) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide
PubChem CID6433886
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)NO)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-2-3-8-18-12-6-4-10(9-11(12)14)5-7-13(16)15-17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16)/b7-5+
InChIKeyFSDNIHUUBAWDFE-FNORWQNLSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide (CID 6433886) is (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide is CCCCOc1ccc(/C=C/C(=O)NO)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide?
The InChIKey is FSDNIHUUBAWDFE-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-3-8-18-12-6-4-10(9-11(12)14)5-7-13(16)15-17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide?
(E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide has a molecular weight of 314.18 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide is sourced from PubChem (CID 6433886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).