10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one

C28H22F2N2O3 — CID 19606071

IUPAC10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(OC)cc1C2(Cc1ccnc(F)c1)Cc1ccnc(F)c1
InChIInChI=1S/C28H22F2N2O3/c1-34-19-4-6-23-22(13-19)27(33)21-5-3-20(35-2)14-24(21)28(23,15-17-7-9-31-25(29)11-17)16-18-8-10-32-26(30)12-18/h3-14H,15-16H2,1-2H3
InChIKeyXPMMTWCYHWTFBW-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.09
Rot. Bonds6

About 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one

10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one (PubChem CID 19606071) has the molecular formula C28H22F2N2O3 and a molecular weight of 472.49 g/mol. Its IUPAC name is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one.

Molecular Properties

Compound Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one
PubChem CID19606071
Molecular FormulaC28H22F2N2O3
Molecular Weight472.49 g/mol
Exact Mass472.16
IUPAC Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(OC)cc1C2(Cc1ccnc(F)c1)Cc1ccnc(F)c1
InChIInChI=1S/C28H22F2N2O3/c1-34-19-4-6-23-22(13-19)27(33)21-5-3-20(35-2)14-24(21)28(23,15-17-7-9-31-25(29)11-17)16-18-8-10-32-26(30)12-18/h3-14H,15-16H2,1-2H3
InChIKeyXPMMTWCYHWTFBW-UHFFFAOYSA-N
XLogP5.09
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-2,6-dimethoxyanthracen-9-one?
The IUPAC name of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one (CID 19606071) is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one.
What is the SMILES notation for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one?
The canonical SMILES for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one is COc1ccc2c(c1)C(=O)c1ccc(OC)cc1C2(Cc1ccnc(F)c1)Cc1ccnc(F)c1.
What is the InChIKey of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one?
The InChIKey is XPMMTWCYHWTFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O3/c1-34-19-4-6-23-22(13-19)27(33)21-5-3-20(35-2)14-24(21)28(23,15-17-7-9-31-25(29)11-17)16-18-8-10-32-26(30)12-18/h3-14H,15-16H2,1-2H3.
What are the key properties of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one?
10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one has a molecular weight of 472.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one is sourced from PubChem (CID 19606071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).