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

C27H18F3NO5S — CID 59241917

IUPAC4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc(Cn2c(=O)c3c(O)c(Sc4cccc(C(F)(F)F)c4)c(=O)oc3c3ccccc32)cc1
InChIInChI=1S/C27H18F3NO5S/c1-35-17-11-9-15(10-12-17)14-31-20-8-3-2-7-19(20)23-21(25(31)33)22(32)24(26(34)36-23)37-18-6-4-5-16(13-18)27(28,29)30/h2-13,32H,14H2,1H3
InChIKeySVUIWIJJNNQVJZ-UHFFFAOYSA-N
MW525.50 g/mol
LogP6.04
Rot. Bonds5

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

4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241917) has the molecular formula C27H18F3NO5S and a molecular weight of 525.50 g/mol. Its IUPAC name is 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241917
Molecular FormulaC27H18F3NO5S
Molecular Weight525.50 g/mol
Exact Mass525.09
IUPAC Name4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc(Cn2c(=O)c3c(O)c(Sc4cccc(C(F)(F)F)c4)c(=O)oc3c3ccccc32)cc1
InChIInChI=1S/C27H18F3NO5S/c1-35-17-11-9-15(10-12-17)14-31-20-8-3-2-7-19(20)23-21(25(31)33)22(32)24(26(34)36-23)37-18-6-4-5-16(13-18)27(28,29)30/h2-13,32H,14H2,1H3
InChIKeySVUIWIJJNNQVJZ-UHFFFAOYSA-N
XLogP6.04
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 56.04
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-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59241917) is 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is COc1ccc(Cn2c(=O)c3c(O)c(Sc4cccc(C(F)(F)F)c4)c(=O)oc3c3ccccc32)cc1.
What is the InChIKey of 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is SVUIWIJJNNQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO5S/c1-35-17-11-9-15(10-12-17)14-31-20-8-3-2-7-19(20)23-21(25(31)33)22(32)24(26(34)36-23)37-18-6-4-5-16(13-18)27(28,29)30/h2-13,32H,14H2,1H3.
What are the key properties of 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 525.50 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).