3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one

C18H18FNO3 — CID 138963247

IUPAC3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1CCCCOc1cccc(F)n1
InChIInChI=1S/C18H18FNO3/c19-16-9-5-10-17(20-16)22-11-4-3-6-13-12-23-15-8-2-1-7-14(15)18(13)21/h1-2,5,7-10,13H,3-4,6,11-12H2
InChIKeyNEYUZFQGCUSPRA-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.66
Rot. Bonds6

About 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one

3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one (PubChem CID 138963247) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one
PubChem CID138963247
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1CCCCOc1cccc(F)n1
InChIInChI=1S/C18H18FNO3/c19-16-9-5-10-17(20-16)22-11-4-3-6-13-12-23-15-8-2-1-7-14(15)18(13)21/h1-2,5,7-10,13H,3-4,6,11-12H2
InChIKeyNEYUZFQGCUSPRA-UHFFFAOYSA-N
XLogP3.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one (CID 138963247) is 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one is O=C1c2ccccc2OCC1CCCCOc1cccc(F)n1.
What is the InChIKey of 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one?
The InChIKey is NEYUZFQGCUSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-16-9-5-10-17(20-16)22-11-4-3-6-13-12-23-15-8-2-1-7-14(15)18(13)21/h1-2,5,7-10,13H,3-4,6,11-12H2.
What are the key properties of 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one?
3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one has a molecular weight of 315.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-fluoro-2-pyridinyl)oxy]butyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 138963247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).