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

C27H20F2N2O2 — CID 19606069

IUPAC10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one
SMILESCOc1ccc2c(c1)C(Cc1ccnc(F)c1)(Cc1ccnc(F)c1)c1ccccc1C2=O
InChIInChI=1S/C27H20F2N2O2/c1-33-19-6-7-21-23(14-19)27(15-17-8-10-30-24(28)12-17,16-18-9-11-31-25(29)13-18)22-5-3-2-4-20(22)26(21)32/h2-14H,15-16H2,1H3
InChIKeyIFIXEFVXFSOUFL-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.08
Rot. Bonds5

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

10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one (PubChem CID 19606069) has the molecular formula C27H20F2N2O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one.

Molecular Properties

Compound Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one
PubChem CID19606069
Molecular FormulaC27H20F2N2O2
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one
SMILESCOc1ccc2c(c1)C(Cc1ccnc(F)c1)(Cc1ccnc(F)c1)c1ccccc1C2=O
InChIInChI=1S/C27H20F2N2O2/c1-33-19-6-7-21-23(14-19)27(15-17-8-10-30-24(28)12-17,16-18-9-11-31-25(29)13-18)22-5-3-2-4-20(22)26(21)32/h2-14H,15-16H2,1H3
InChIKeyIFIXEFVXFSOUFL-UHFFFAOYSA-N
XLogP5.08
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
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-methoxyanthracen-9-one?
The IUPAC name of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one (CID 19606069) is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one.
What is the SMILES notation for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one?
The canonical SMILES for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one is COc1ccc2c(c1)C(Cc1ccnc(F)c1)(Cc1ccnc(F)c1)c1ccccc1C2=O.
What is the InChIKey of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one?
The InChIKey is IFIXEFVXFSOUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O2/c1-33-19-6-7-21-23(14-19)27(15-17-8-10-30-24(28)12-17,16-18-9-11-31-25(29)13-18)22-5-3-2-4-20(22)26(21)32/h2-14H,15-16H2,1H3.
What are the key properties of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one?
10,10-bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one has a molecular weight of 442.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 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-methoxyanthracen-9-one is sourced from PubChem (CID 19606069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).