2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol

C29H27F4N3O5 — CID 166146750

About 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol

2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol (PubChem CID 166146750) has the molecular formula C29H27F4N3O5 and a molecular weight of 573.54 g/mol. Its IUPAC name is 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol
• PubChem CID: 166146750
• Molecular Formula: C29H27F4N3O5
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol
• SMILES: OCC(F)(F)F.[H]/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4cccc(F)c4C(=O)O)c3o2)ccc1NC
• InChI: InChI=1S/C27H24FN3O4.C2H3F3O/c1-14-9-18(15(2)31-22-6-4-5-20(28)25(22)27(33)34)26-19(10-14)23(32)12-24(35-26)16-7-8-21(30-3)17(11-16)13-29;3-2(4,5)1-6/h4-13,15,29-31H,1-3H3,(H,33,34);6H,1H2/b29-13+
• InChIKey: UVCXWDSYDRHOHL-GYQVWODNSA-N
• XLogP: 6.36
• TPSA: 135.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol?

The IUPAC name of 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol (CID 166146750) is 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol.

What is the SMILES notation for 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol?

The canonical SMILES for 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol is OCC(F)(F)F.[H]/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4cccc(F)c4C(=O)O)c3o2)ccc1NC.

What is the InChIKey of 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol?

The InChIKey is UVCXWDSYDRHOHL-GYQVWODNSA-N. The full InChI is InChI=1S/C27H24FN3O4.C2H3F3O/c1-14-9-18(15(2)31-22-6-4-5-20(28)25(22)27(33)34)26-19(10-14)23(32)12-24(35-26)16-7-8-21(30-3)17(11-16)13-29;3-2(4,5)1-6/h4-13,15,29-31H,1-3H3,(H,33,34);6H,1H2/b29-13+;.

What are the key properties of 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol?

2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol has a molecular weight of 573.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol is sourced from PubChem (CID 166146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).