octadecyl 2-(2-fluoroanilino)-2-oxoacetate

C26H42FNO3 — CID 6422180

IUPACoctadecyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H42FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-26(30)25(29)28-24-21-18-17-20-23(24)27/h17-18,20-21H,2-16,19,22H2,1H3,(H,28,29)
InChIKeyKXWDVXJMOWQJIR-UHFFFAOYSA-N
MW435.62 g/mol
LogP7.57
Rot. Bonds18

About octadecyl 2-(2-fluoroanilino)-2-oxoacetate

octadecyl 2-(2-fluoroanilino)-2-oxoacetate (PubChem CID 6422180) has the molecular formula C26H42FNO3 and a molecular weight of 435.62 g/mol. Its IUPAC name is octadecyl 2-(2-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Nameoctadecyl 2-(2-fluoroanilino)-2-oxoacetate
PubChem CID6422180
Molecular FormulaC26H42FNO3
Molecular Weight435.62 g/mol
Exact Mass435.31
IUPAC Nameoctadecyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H42FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-26(30)25(29)28-24-21-18-17-20-23(24)27/h17-18,20-21H,2-16,19,22H2,1H3,(H,28,29)
InChIKeyKXWDVXJMOWQJIR-UHFFFAOYSA-N
XLogP7.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021
decyl 2-(2-ethylanilino)-2-oxoacetate
CID 6423339
heptyl 2-(2-chloroanilino)-2-oxoacetate
CID 6420862
4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6420450
nonyl 3-[(2-fluorophenyl)carbamoyl]benzoate
CID 91740457
N-(2-fluorophenyl)hexanamide
CID 3481165
tridecyl 2-fluorobenzoate
CID 579690
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
N-(2-fluorophenyl)-2-(4-heptoxyanilino)acetamide
CID 54821927
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
N-(2-fluorophenyl)-2-(octylamino)acetamide
CID 78914339
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(2-fluoroanilino)-2-oxoacetate?
The IUPAC name of octadecyl 2-(2-fluoroanilino)-2-oxoacetate (CID 6422180) is octadecyl 2-(2-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for octadecyl 2-(2-fluoroanilino)-2-oxoacetate?
The canonical SMILES for octadecyl 2-(2-fluoroanilino)-2-oxoacetate is CCCCCCCCCCCCCCCCCCOC(=O)C(=O)Nc1ccccc1F.
What is the InChIKey of octadecyl 2-(2-fluoroanilino)-2-oxoacetate?
The InChIKey is KXWDVXJMOWQJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-26(30)25(29)28-24-21-18-17-20-23(24)27/h17-18,20-21H,2-16,19,22H2,1H3,(H,28,29).
What are the key properties of octadecyl 2-(2-fluoroanilino)-2-oxoacetate?
octadecyl 2-(2-fluoroanilino)-2-oxoacetate has a molecular weight of 435.62 g/mol, XLogP of 7.57, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 6422180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).