N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide

C13H16BrNO2 — CID 89089726

IUPACN-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide
SMILESC=C(CCCNC(C)=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H16BrNO2/c1-9(4-3-7-15-10(2)16)11-5-6-12(14)13(17)8-11/h5-6,8,17H,1,3-4,7H2,2H3,(H,15,16)
InChIKeyBTDVDPRKUHPIGH-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.08
Rot. Bonds5

About N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide

N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide (PubChem CID 89089726) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide
PubChem CID89089726
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide
SMILESC=C(CCCNC(C)=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H16BrNO2/c1-9(4-3-7-15-10(2)16)11-5-6-12(14)13(17)8-11/h5-6,8,17H,1,3-4,7H2,2H3,(H,15,16)
InChIKeyBTDVDPRKUHPIGH-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylpent-4-enyl)acetamide
CID 10798197
4-bromo-3-hydroxy-N-(4-hydroxybutyl)benzamide
CID 107168307
4-bromo-3-hydroxy-N-(3-methylsulfonylpropyl)benzamide
CID 103830547
4-bromo-N-(3-ethoxypropyl)-3-hydroxybenzamide
CID 103830425
4-bromo-3-hydroxy-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103874700
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-3-hydroxybenzamide
CID 103958299
N-(3-acetamidophenyl)-4-bromo-3-hydroxybenzamide
CID 103871323
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443
4-bromo-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 103830485
4-bromo-3-hydroxy-N-(3-pyridin-2-ylpropyl)benzamide
CID 86781630

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide?
The IUPAC name of N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide (CID 89089726) is N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide.
What is the SMILES notation for N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide?
The canonical SMILES for N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide is C=C(CCCNC(C)=O)c1ccc(Br)c(O)c1.
What is the InChIKey of N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide?
The InChIKey is BTDVDPRKUHPIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9(4-3-7-15-10(2)16)11-5-6-12(14)13(17)8-11/h5-6,8,17H,1,3-4,7H2,2H3,(H,15,16).
What are the key properties of N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide?
N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide has a molecular weight of 298.18 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-3-hydroxyphenyl)pent-4-enyl]acetamide is sourced from PubChem (CID 89089726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).