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

C26H16F3NO5S — CID 59240856

IUPAC4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc2c3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n(-c3ccccc3)c2c1
InChIInChI=1S/C26H16F3NO5S/c1-34-16-10-11-18-19(13-16)30(15-7-3-2-4-8-15)24(32)20-21(31)23(25(33)35-22(18)20)36-17-9-5-6-14(12-17)26(27,28)29/h2-13,31H,1H3
InChIKeyWTJMAWYEYLYJMJ-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.98
Rot. Bonds4

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

4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240856) has the molecular formula C26H16F3NO5S and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240856
Molecular FormulaC26H16F3NO5S
Molecular Weight511.48 g/mol
Exact Mass511.07
IUPAC Name4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc2c3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n(-c3ccccc3)c2c1
InChIInChI=1S/C26H16F3NO5S/c1-34-16-10-11-18-19(13-16)30(15-7-3-2-4-8-15)24(32)20-21(31)23(25(33)35-22(18)20)36-17-9-5-6-14(12-17)26(27,28)29/h2-13,31H,1H3
InChIKeyWTJMAWYEYLYJMJ-UHFFFAOYSA-N
XLogP5.98
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240856) is 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is COc1ccc2c3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n(-c3ccccc3)c2c1.
What is the InChIKey of 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is WTJMAWYEYLYJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3NO5S/c1-34-16-10-11-18-19(13-16)30(15-7-3-2-4-8-15)24(32)20-21(31)23(25(33)35-22(18)20)36-17-9-5-6-14(12-17)26(27,28)29/h2-13,31H,1H3.
What are the key properties of 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 511.48 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methoxy-6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).