6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

C26H15F4NO4S — CID 59241713

IUPAC6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(C(F)(F)F)cc1)c(=O)n(Cc1cccc(F)c1)c1ccccc21
InChIInChI=1S/C26H15F4NO4S/c27-16-5-3-4-14(12-16)13-31-19-7-2-1-6-18(19)22-20(24(31)33)21(32)23(25(34)35-22)36-17-10-8-15(9-11-17)26(28,29)30/h1-12,32H,13H2
InChIKeyFVJYXUJQAUEUES-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.17
Rot. Bonds4

About 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241713) has the molecular formula C26H15F4NO4S and a molecular weight of 513.47 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241713
Molecular FormulaC26H15F4NO4S
Molecular Weight513.47 g/mol
Exact Mass513.07
IUPAC Name6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(C(F)(F)F)cc1)c(=O)n(Cc1cccc(F)c1)c1ccccc21
InChIInChI=1S/C26H15F4NO4S/c27-16-5-3-4-14(12-16)13-31-19-7-2-1-6-18(19)22-20(24(31)33)21(32)23(25(34)35-22)36-17-10-8-15(9-11-17)26(28,29)30/h1-12,32H,13H2
InChIKeyFVJYXUJQAUEUES-UHFFFAOYSA-N
XLogP6.17
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241200
3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240930
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241917
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241009
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241763
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241392
6-benzyl-4-hydroxy-8-methyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241575
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241250
3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59241439
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
CID 59241367
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241234
4-hydroxy-6-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate;methyl 4-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate
CID 161134870

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59241713) is 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccc(C(F)(F)F)cc1)c(=O)n(Cc1cccc(F)c1)c1ccccc21.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is FVJYXUJQAUEUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4NO4S/c27-16-5-3-4-14(12-16)13-31-19-7-2-1-6-18(19)22-20(24(31)33)21(32)23(25(34)35-22)36-17-10-8-15(9-11-17)26(28,29)30/h1-12,32H,13H2.
What are the key properties of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 513.47 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).