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

C77H48F3N3O16S3 — CID 161134870

IUPAC4-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
SMILESCOC(=O)c1ccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)cc1.COC(=O)c1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1.O=c1oc2c(c(O)c1Sc1ccc(C(F)(F)F)cc1)c(=O)n(-c1ccccc1)c1ccccc21
InChIInChI=1S/2C26H17NO6S.C25H14F3NO4S/c1-32-25(30)15-8-7-11-17(14-15)34-23-21(28)20-22(33-26(23)31)18-12-5-6-13-19(18)27(24(20)29)16-9-3-2-4-10-16;1-32-25(30)15-11-13-17(14-12-15)34-23-21(28)20-22(33-26(23)31)18-9-5-6-10-19(18)27(24(20)29)16-7-3-2-4-8-16;26-25(27,28)14-10-12-16(13-11-14)34-22-20(30)19-21(33-24(22)32)17-8-4-5-9-18(17)29(23(19)31)15-6-2-1-3-7-15/h2*2-14,28H,1H3;1-13,30H
InChIKeyUMQTWYZERFFJIT-UHFFFAOYSA-N
MW1424.43 g/mol
LogP15.45
Rot. Bonds11

About 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

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 (PubChem CID 161134870) has the molecular formula C77H48F3N3O16S3 and a molecular weight of 1424.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID161134870
Molecular FormulaC77H48F3N3O16S3
Molecular Weight1424.43 g/mol
Exact Mass1423.21
IUPAC Name4-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
SMILESCOC(=O)c1ccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)cc1.COC(=O)c1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1.O=c1oc2c(c(O)c1Sc1ccc(C(F)(F)F)cc1)c(=O)n(-c1ccccc1)c1ccccc21
InChIInChI=1S/2C26H17NO6S.C25H14F3NO4S/c1-32-25(30)15-8-7-11-17(14-15)34-23-21(28)20-22(33-26(23)31)18-12-5-6-13-19(18)27(24(20)29)16-9-3-2-4-10-16;1-32-25(30)15-11-13-17(14-12-15)34-23-21(28)20-22(33-26(23)31)18-9-5-6-10-19(18)27(24(20)29)16-7-3-2-4-8-16;26-25(27,28)14-10-12-16(13-11-14)34-22-20(30)19-21(33-24(22)32)17-8-4-5-9-18(17)29(23(19)31)15-6-2-1-3-7-15/h2*2-14,28H,1H3;1-13,30H
InChIKeyUMQTWYZERFFJIT-UHFFFAOYSA-N
XLogP15.45
TPSA269.92 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.43
LogP ≤ 515.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)cc1.COC(=O)c1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1.O=c1oc2c(c(O)c1Sc1ccc(C(F)(F)F)cc1)c(=O)n(-c1ccccc1)c1ccccc21.
What is the InChIKey of 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?
The InChIKey is UMQTWYZERFFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17NO6S.C25H14F3NO4S/c1-32-25(30)15-8-7-11-17(14-15)34-23-21(28)20-22(33-26(23)31)18-12-5-6-13-19(18)27(24(20)29)16-9-3-2-4-10-16;1-32-25(30)15-11-13-17(14-12-15)34-23-21(28)20-22(33-26(23)31)18-9-5-6-10-19(18)27(24(20)29)16-7-3-2-4-8-16;26-25(27,28)14-10-12-16(13-11-14)34-22-20(30)19-21(33-24(22)32)17-8-4-5-9-18(17)29(23(19)31)15-6-2-1-3-7-15/h2*2-14,28H,1H3;1-13,30H.
What are the key properties of 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?
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 has a molecular weight of 1424.43 g/mol, XLogP of 15.45, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161134870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).