3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione

C21H13FO6 — CID 155803499

IUPAC3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1OCC(O)=C1C(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(F)cc1
InChIInChI=1S/C21H13FO6/c22-11-7-5-10(6-8-11)15(16-14(23)9-28-21(16)27)17-18(24)12-3-1-2-4-13(12)19(25)20(17)26/h1-8,15,23-24H,9H2
InChIKeySFTBZJVBCAKRRT-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.01
Rot. Bonds3

About 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione

3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 155803499) has the molecular formula C21H13FO6 and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID155803499
Molecular FormulaC21H13FO6
Molecular Weight380.33 g/mol
Exact Mass380.07
IUPAC Name3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1OCC(O)=C1C(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(F)cc1
InChIInChI=1S/C21H13FO6/c22-11-7-5-10(6-8-11)15(16-14(23)9-28-21(16)27)17-18(24)12-3-1-2-4-13(12)19(25)20(17)26/h1-8,15,23-24H,9H2
InChIKeySFTBZJVBCAKRRT-UHFFFAOYSA-N
XLogP3.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Indeno(1,2-c)isochromene-5,11-dione
CID 265728
ethyl (3Z)-1-hydroxy-3-(4-methylbenzylidene)-4-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 54684448
1,4-Naphthalenedione, 2-[3-(benzoyloxy)-2,2-dimethylpropyl]-3-hydroxy-
CID 10808757
3,3'-Methanediylbis(4-hydroxynaphthalene-1,2-dione)
CID 252335
Impatienol
CID 260552
Rhinacanthin-C
CID 6474554
2-(2-Fluorophenyl)-3-hydroxynaphthalene-1,4-dione
CID 748128
3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one
CID 25058355
[3-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate
CID 45487173
[3-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylbutanoate
CID 45487240
[3-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 3-methylbutanoate
CID 45487243
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate
CID 45487254

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione (CID 155803499) is 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione is O=C1OCC(O)=C1C(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is SFTBZJVBCAKRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FO6/c22-11-7-5-10(6-8-11)15(16-14(23)9-28-21(16)27)17-18(24)12-3-1-2-4-13(12)19(25)20(17)26/h1-8,15,23-24H,9H2.
What are the key properties of 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 380.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-(3-hydroxy-5-oxo-2H-furan-4-yl)methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 155803499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).