16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one

C24H39FO2 — CID 87414721

IUPAC16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCc1ccc(OCC[18F])cc1
InChIInChI=1S/C24H39FO2/c1-22(26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-16-18-24(19-17-23)27-21-20-25/h16-19H,2-15,20-21H2,1H3/i25-1
InChIKeyASMRFAMAYWESIA-FNNGWQQSSA-N
MW377.57 g/mol
LogP7.24
Rot. Bonds18

About 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one

16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one (PubChem CID 87414721) has the molecular formula C24H39FO2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one.

Molecular Properties

Compound Name16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
PubChem CID87414721
Molecular FormulaC24H39FO2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCc1ccc(OCC[18F])cc1
InChIInChI=1S/C24H39FO2/c1-22(26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-16-18-24(19-17-23)27-21-20-25/h16-19H,2-15,20-21H2,1H3/i25-1
InChIKeyASMRFAMAYWESIA-FNNGWQQSSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-butylphenoxy)hexan-2-one
CID 115492852
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591
4-(4-nonylphenoxy)butanoate
CID 22965467
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003

Frequently Asked Questions

What is the IUPAC name of 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one?
The IUPAC name of 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one (CID 87414721) is 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one.
What is the SMILES notation for 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one?
The canonical SMILES for 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one is CC(=O)CCCCCCCCCCCCCCc1ccc(OCC[18F])cc1.
What is the InChIKey of 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one?
The InChIKey is ASMRFAMAYWESIA-FNNGWQQSSA-N. The full InChI is InChI=1S/C24H39FO2/c1-22(26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-16-18-24(19-17-23)27-21-20-25/h16-19H,2-15,20-21H2,1H3/i25-1.
What are the key properties of 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one?
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one has a molecular weight of 377.57 g/mol, XLogP of 7.24, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one is sourced from PubChem (CID 87414721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).