6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione

C30H20F3NO5S — CID 59241963

About 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione

6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione (PubChem CID 59241963) has the molecular formula C30H20F3NO5S and a molecular weight of 563.55 g/mol. Its IUPAC name is 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione.

Molecular Properties

• Compound Name: 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
• PubChem CID: 59241963
• Molecular Formula: C30H20F3NO5S
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.10
• IUPAC Name: 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
• SMILES: COc1ccc(-n2c3c(c4oc(=O)c(Sc5cccc(C(F)(F)F)c5)c(O)c4c2=O)CCc2ccccc2-3)cc1
• InChI: InChI=1S/C30H20F3NO5S/c1-38-19-12-10-18(11-13-19)34-24-21-8-3-2-5-16(21)9-14-22(24)26-23(28(34)36)25(35)27(29(37)39-26)40-20-7-4-6-17(15-20)30(31,32)33/h2-8,10-13,15,35H,9,14H2,1H3
• InChIKey: LVYWHSIBJSHDQP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?

The IUPAC name of 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione (CID 59241963) is 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione.

What is the SMILES notation for 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?

The canonical SMILES for 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione is COc1ccc(-n2c3c(c4oc(=O)c(Sc5cccc(C(F)(F)F)c5)c(O)c4c2=O)CCc2ccccc2-3)cc1.

What is the InChIKey of 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?

The InChIKey is LVYWHSIBJSHDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3NO5S/c1-38-19-12-10-18(11-13-19)34-24-21-8-3-2-5-16(21)9-14-22(24)26-23(28(34)36)25(35)27(29(37)39-26)40-20-7-4-6-17(15-20)30(31,32)33/h2-8,10-13,15,35H,9,14H2,1H3.

What are the key properties of 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?

6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione has a molecular weight of 563.55 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione is sourced from PubChem (CID 59241963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).