6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

C15H21Cl2FN2O3 — CID 23317807

IUPAC6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESCC(C)CCCCCOC(=O)COc1nc(F)c(Cl)c(N)c1Cl
InChIInChI=1S/C15H21Cl2FN2O3/c1-9(2)6-4-3-5-7-22-10(21)8-23-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)
InChIKeyHXOREPOYSNKTLQ-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.25
Rot. Bonds9

About 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 23317807) has the molecular formula C15H21Cl2FN2O3 and a molecular weight of 367.25 g/mol. Its IUPAC name is 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
PubChem CID23317807
Molecular FormulaC15H21Cl2FN2O3
Molecular Weight367.25 g/mol
Exact Mass366.09
IUPAC Name6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESCC(C)CCCCCOC(=O)COc1nc(F)c(Cl)c(N)c1Cl
InChIInChI=1S/C15H21Cl2FN2O3/c1-9(2)6-4-3-5-7-22-10(21)8-23-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)
InChIKeyHXOREPOYSNKTLQ-UHFFFAOYSA-N
XLogP4.25
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The IUPAC name of 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 23317807) is 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The canonical SMILES for 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is CC(C)CCCCCOC(=O)COc1nc(F)c(Cl)c(N)c1Cl.
What is the InChIKey of 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The InChIKey is HXOREPOYSNKTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FN2O3/c1-9(2)6-4-3-5-7-22-10(21)8-23-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20).
What are the key properties of 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 367.25 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 23317807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).