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

C26H26F2N2O4 — CID 138963248

IUPAC3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1CCC(CCCOc1cccc(F)n1)COc1cccc(F)n1
InChIInChI=1S/C26H26F2N2O4/c27-22-9-3-11-24(29-22)32-15-5-6-18(16-34-25-12-4-10-23(28)30-25)13-14-19-17-33-21-8-2-1-7-20(21)26(19)31/h1-4,7-12,18-19H,5-6,13-17H2
InChIKeyFRKDEZWPXPEHPJ-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.28
Rot. Bonds11

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

3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one (PubChem CID 138963248) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one
PubChem CID138963248
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1CCC(CCCOc1cccc(F)n1)COc1cccc(F)n1
InChIInChI=1S/C26H26F2N2O4/c27-22-9-3-11-24(29-22)32-15-5-6-18(16-34-25-12-4-10-23(28)30-25)13-14-19-17-33-21-8-2-1-7-20(21)26(19)31/h1-4,7-12,18-19H,5-6,13-17H2
InChIKeyFRKDEZWPXPEHPJ-UHFFFAOYSA-N
XLogP5.28
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one (CID 138963248) is 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one is O=C1c2ccccc2OCC1CCC(CCCOc1cccc(F)n1)COc1cccc(F)n1.
What is the InChIKey of 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one?
The InChIKey is FRKDEZWPXPEHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4/c27-22-9-3-11-24(29-22)32-15-5-6-18(16-34-25-12-4-10-23(28)30-25)13-14-19-17-33-21-8-2-1-7-20(21)26(19)31/h1-4,7-12,18-19H,5-6,13-17H2.
What are the key properties of 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one?
3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one has a molecular weight of 468.50 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-fluoro-2-pyridinyl)oxy]-3-[(6-fluoro-2-pyridinyl)oxymethyl]hexyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 138963248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).