10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one

C26H18F2N2O2 — CID 19606090

IUPAC10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one
SMILESO=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2cc(O)ccc21
InChIInChI=1S/C26H18F2N2O2/c27-23-11-16(7-9-29-23)14-26(15-17-8-10-30-24(28)12-17)21-4-2-1-3-19(21)25(32)20-6-5-18(31)13-22(20)26/h1-13,31H,14-15H2
InChIKeyBPHGQSMCTVDJHS-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.78
Rot. Bonds4

About 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one

10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one (PubChem CID 19606090) has the molecular formula C26H18F2N2O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one.

Molecular Properties

Compound Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one
PubChem CID19606090
Molecular FormulaC26H18F2N2O2
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one
SMILESO=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2cc(O)ccc21
InChIInChI=1S/C26H18F2N2O2/c27-23-11-16(7-9-29-23)14-26(15-17-8-10-30-24(28)12-17)21-4-2-1-3-19(21)25(32)20-6-5-18(31)13-22(20)26/h1-13,31H,14-15H2
InChIKeyBPHGQSMCTVDJHS-UHFFFAOYSA-N
XLogP4.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one?
The IUPAC name of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one (CID 19606090) is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one.
What is the SMILES notation for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one?
The canonical SMILES for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one is O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2cc(O)ccc21.
What is the InChIKey of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one?
The InChIKey is BPHGQSMCTVDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O2/c27-23-11-16(7-9-29-23)14-26(15-17-8-10-30-24(28)12-17)21-4-2-1-3-19(21)25(32)20-6-5-18(31)13-22(20)26/h1-13,31H,14-15H2.
What are the key properties of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one?
10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one has a molecular weight of 428.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-hydroxyanthracen-9-one is sourced from PubChem (CID 19606090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).