6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one

C26H16F2O6S — CID 59746897

IUPAC6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one
SMILESCSc1ccc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1
InChIInChI=1S/C26H16F2O6S/c1-35-15-6-2-12(3-7-15)20(21-23(29)16-10-13(27)4-8-18(16)33-25(21)31)22-24(30)17-11-14(28)5-9-19(17)34-26(22)32/h2-11,20,29-30H,1H3
InChIKeyQEVPLZZJVNQJAW-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.49
Rot. Bonds4

About 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one

6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 59746897) has the molecular formula C26H16F2O6S and a molecular weight of 494.47 g/mol. Its IUPAC name is 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one
PubChem CID59746897
Molecular FormulaC26H16F2O6S
Molecular Weight494.47 g/mol
Exact Mass494.06
IUPAC Name6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one
SMILESCSc1ccc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1
InChIInChI=1S/C26H16F2O6S/c1-35-15-6-2-12(3-7-15)20(21-23(29)16-10-13(27)4-8-18(16)33-25(21)31)22-24(30)17-11-14(28)5-9-19(17)34-26(22)32/h2-11,20,29-30H,1H3
InChIKeyQEVPLZZJVNQJAW-UHFFFAOYSA-N
XLogP5.49
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one (CID 59746897) is 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one is CSc1ccc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1.
What is the InChIKey of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is QEVPLZZJVNQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2O6S/c1-35-15-6-2-12(3-7-15)20(21-23(29)16-10-13(27)4-8-18(16)33-25(21)31)22-24(30)17-11-14(28)5-9-19(17)34-26(22)32/h2-11,20,29-30H,1H3.
What are the key properties of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one?
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 494.47 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 59746897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).