4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate

C14H18FNO3 — CID 6420447

IUPAC4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate
SMILESCC(C)CCCOC(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-10(2)4-3-9-19-14(18)13(17)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyDGZCWVRUQRAANM-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.74
Rot. Bonds5

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

4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate (PubChem CID 6420447) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Name4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate
PubChem CID6420447
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate
SMILESCC(C)CCCOC(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-10(2)4-3-9-19-14(18)13(17)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyDGZCWVRUQRAANM-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.74
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 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate?
The IUPAC name of 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate (CID 6420447) is 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate?
The canonical SMILES for 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate is CC(C)CCCOC(=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate?
The InChIKey is DGZCWVRUQRAANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(2)4-3-9-19-14(18)13(17)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate?
4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate has a molecular weight of 267.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(4-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 6420447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).