6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione

C31H20FNO4S2 — CID 59240809

IUPAC6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Sc3ccccc3)ccc21
InChIInChI=1S/C31H20FNO4S2/c32-20-13-11-19(12-14-20)18-33-25-17-23(38-21-7-3-1-4-8-21)15-16-24(25)28-26(30(33)35)27(34)29(31(36)37-28)39-22-9-5-2-6-10-22/h1-17,34H,18H2
InChIKeyOOKLRFZRHVCEPS-UHFFFAOYSA-N
MW553.64 g/mol
LogP7.30
Rot. Bonds6

About 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione

6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240809) has the molecular formula C31H20FNO4S2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240809
Molecular FormulaC31H20FNO4S2
Molecular Weight553.64 g/mol
Exact Mass553.08
IUPAC Name6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Sc3ccccc3)ccc21
InChIInChI=1S/C31H20FNO4S2/c32-20-13-11-19(12-14-20)18-33-25-17-23(38-21-7-3-1-4-8-21)15-16-24(25)28-26(30(33)35)27(34)29(31(36)37-28)39-22-9-5-2-6-10-22/h1-17,34H,18H2
InChIKeyOOKLRFZRHVCEPS-UHFFFAOYSA-N
XLogP7.30
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 57.30
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 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione (CID 59240809) is 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Sc3ccccc3)ccc21.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is OOKLRFZRHVCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FNO4S2/c32-20-13-11-19(12-14-20)18-33-25-17-23(38-21-7-3-1-4-8-21)15-16-24(25)28-26(30(33)35)27(34)29(31(36)37-28)39-22-9-5-2-6-10-22/h1-17,34H,18H2.
What are the key properties of 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione?
6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 553.64 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).