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

C26H14ClF4NO4S — CID 59240778

IUPAC8-chloro-6-[(4-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(Cc1ccc(F)cc1)c1cc(Cl)ccc21
InChIInChI=1S/C26H14ClF4NO4S/c27-15-5-10-18-19(11-15)32(12-13-1-6-16(28)7-2-13)24(34)20-21(33)23(25(35)36-22(18)20)37-17-8-3-14(4-9-17)26(29,30)31/h1-11,33H,12H2
InChIKeyDBDZFWYQUAKAPS-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.82
Rot. Bonds4

About 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240778) has the molecular formula C26H14ClF4NO4S and a molecular weight of 547.91 g/mol. Its IUPAC name is 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240778
Molecular FormulaC26H14ClF4NO4S
Molecular Weight547.91 g/mol
Exact Mass547.03
IUPAC Name8-chloro-6-[(4-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(Cc1ccc(F)cc1)c1cc(Cl)ccc21
InChIInChI=1S/C26H14ClF4NO4S/c27-15-5-10-18-19(11-15)32(12-13-1-6-16(28)7-2-13)24(34)20-21(33)23(25(35)36-22(18)20)37-17-8-3-14(4-9-17)26(29,30)31/h1-11,33H,12H2
InChIKeyDBDZFWYQUAKAPS-UHFFFAOYSA-N
XLogP6.82
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.82
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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240778) is 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 8-chloro-6-[(4-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(Cc1ccc(F)cc1)c1cc(Cl)ccc21.
What is the InChIKey of 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is DBDZFWYQUAKAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF4NO4S/c27-15-5-10-18-19(11-15)32(12-13-1-6-16(28)7-2-13)24(34)20-21(33)23(25(35)36-22(18)20)37-17-8-3-14(4-9-17)26(29,30)31/h1-11,33H,12H2.
What are the key properties of 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 547.91 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).