(5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol

C27H24F3NO4S — CID 11752649

About (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol

(5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 11752649) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 11752649
• Molecular Formula: C27H24F3NO4S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.14
• IUPAC Name: (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
• InChIKey: MJQKPIOTILTXNU-ODLFYWEKSA-N
• XLogP: 7.22
• TPSA: 70.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The IUPAC name of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol (CID 11752649) is (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol.

What is the SMILES notation for (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The canonical SMILES for (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol is COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The InChIKey is MJQKPIOTILTXNU-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-.

What are the key properties of (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

(5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 515.55 g/mol, XLogP of 7.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-10-methoxy-2,2,4-trimethyl-5-[[3-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]methylidene]-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 11752649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).