pentyl 2-(4-fluoroanilino)-2-oxoacetate

C13H16FNO3 — CID 6420453

IUPACpentyl 2-(4-fluoroanilino)-2-oxoacetate
SMILESCCCCCOC(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-3-4-9-18-13(17)12(16)15-11-7-5-10(14)6-8-11/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKeyGQWJWQXEQCJGHW-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.50
Rot. Bonds5

About pentyl 2-(4-fluoroanilino)-2-oxoacetate

pentyl 2-(4-fluoroanilino)-2-oxoacetate (PubChem CID 6420453) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is pentyl 2-(4-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Namepentyl 2-(4-fluoroanilino)-2-oxoacetate
PubChem CID6420453
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namepentyl 2-(4-fluoroanilino)-2-oxoacetate
SMILESCCCCCOC(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-3-4-9-18-13(17)12(16)15-11-7-5-10(14)6-8-11/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKeyGQWJWQXEQCJGHW-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(4-fluoroanilino)-2-oxoacetate?
The IUPAC name of pentyl 2-(4-fluoroanilino)-2-oxoacetate (CID 6420453) is pentyl 2-(4-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for pentyl 2-(4-fluoroanilino)-2-oxoacetate?
The canonical SMILES for pentyl 2-(4-fluoroanilino)-2-oxoacetate is CCCCCOC(=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of pentyl 2-(4-fluoroanilino)-2-oxoacetate?
The InChIKey is GQWJWQXEQCJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-3-4-9-18-13(17)12(16)15-11-7-5-10(14)6-8-11/h5-8H,2-4,9H2,1H3,(H,15,16).
What are the key properties of pentyl 2-(4-fluoroanilino)-2-oxoacetate?
pentyl 2-(4-fluoroanilino)-2-oxoacetate has a molecular weight of 253.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(4-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 6420453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).