2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one

C24H42BrNO2 — CID 19019338

IUPAC2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one
SMILESCCCCCCCCCCCCCCCCCCOc1c[nH]c(CBr)cc1=O
InChIInChI=1S/C24H42BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-24-21-26-22(20-25)19-23(24)27/h19,21H,2-18,20H2,1H3,(H,26,27)
InChIKeyITHWUSPYEYSPEY-UHFFFAOYSA-N
MW456.51 g/mol
LogP7.91
Rot. Bonds19

About 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one

2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one (PubChem CID 19019338) has the molecular formula C24H42BrNO2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one
PubChem CID19019338
Molecular FormulaC24H42BrNO2
Molecular Weight456.51 g/mol
Exact Mass455.24
IUPAC Name2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one
SMILESCCCCCCCCCCCCCCCCCCOc1c[nH]c(CBr)cc1=O
InChIInChI=1S/C24H42BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-24-21-26-22(20-25)19-23(24)27/h19,21H,2-18,20H2,1H3,(H,26,27)
InChIKeyITHWUSPYEYSPEY-UHFFFAOYSA-N
XLogP7.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
CID 82063817
2-(decoxymethyl)-5-methoxy-1H-pyridin-4-one
CID 13376046
2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one
CID 82063902
2-(azidomethyl)-5-propoxy-1H-pyridin-4-one
CID 42625825
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-[2-(2-aminoethoxy)ethoxymethyl]-5-propoxy-1H-pyridin-4-one
CID 82352831
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491
6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
CID 11700990
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one
CID 137084113

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one (CID 19019338) is 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one is CCCCCCCCCCCCCCCCCCOc1c[nH]c(CBr)cc1=O.
What is the InChIKey of 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one?
The InChIKey is ITHWUSPYEYSPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-24-21-26-22(20-25)19-23(24)27/h19,21H,2-18,20H2,1H3,(H,26,27).
What are the key properties of 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one?
2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one has a molecular weight of 456.51 g/mol, XLogP of 7.91, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one is sourced from PubChem (CID 19019338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).