2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde

C16H8F2O4 — CID 174763209

IUPAC2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1c2c(O)ccc(O)c2cc2c(F)ccc(F)c12
InChIInChI=1S/C16H8F2O4/c17-9-1-2-10(18)14-7(9)5-8-11(20)3-4-12(21)15(8)16(14)13(22)6-19/h1-6,20-21H
InChIKeyLEEWRGSRWRAYNZ-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.06
Rot. Bonds2

About 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde

2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde (PubChem CID 174763209) has the molecular formula C16H8F2O4 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde
PubChem CID174763209
Molecular FormulaC16H8F2O4
Molecular Weight302.23 g/mol
Exact Mass302.04
IUPAC Name2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1c2c(O)ccc(O)c2cc2c(F)ccc(F)c12
InChIInChI=1S/C16H8F2O4/c17-9-1-2-10(18)14-7(9)5-8-11(20)3-4-12(21)15(8)16(14)13(22)6-19/h1-6,20-21H
InChIKeyLEEWRGSRWRAYNZ-UHFFFAOYSA-N
XLogP3.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,7-difluoro-2-benzofuran-1-yl)-2-oxoacetaldehyde
CID 174657316
2-(3,4-difluorophenyl)-2-oxoacetaldehyde
CID 2782290
3,5-difluoro-2-hydroxybenzaldehyde;2,4-difluorophenol
CID 159523746
3-fluoro-4-hydroxybenzenesulfinic acid
CID 143950951
1-(3-fluoro-6-hydroxy-2-methoxyphenyl)ethanone
CID 14118953
5-amino-4,8-difluoronaphthalen-1-ol
CID 18457395
8-fluoro-4-hydroxynaphthalene-1-carboxylic acid
CID 115024417
sodium 3-fluoro-4-hydroxybenzenesulfinate
CID 165453734
2-oxo-2-pentacen-6-ylacetaldehyde
CID 87834317
7-fluoro-4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 130940959
5-(3-chloro-4-fluorophenyl)-2-hydroxybenzaldehyde
CID 53220476
2-oxo-2-pentaphen-13-ylacetaldehyde
CID 174594406

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde (CID 174763209) is 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde is O=CC(=O)c1c2c(O)ccc(O)c2cc2c(F)ccc(F)c12.
What is the InChIKey of 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde?
The InChIKey is LEEWRGSRWRAYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2O4/c17-9-1-2-10(18)14-7(9)5-8-11(20)3-4-12(21)15(8)16(14)13(22)6-19/h1-6,20-21H.
What are the key properties of 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde?
2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde has a molecular weight of 302.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-difluoro-5,8-dihydroxyanthracen-9-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174763209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).