3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide

C30H31F3N4O5 — CID 67814357

About 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide

3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 67814357) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 67814357
• Molecular Formula: C30H31F3N4O5
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2
• InChI: InChI=1S/C30H31F3N4O5/c1-15-16(2)26-24(17(3)25(15)39)22(38)14-29(4,42-26)10-11-41-23-9-8-20(13-21(23)30(31,32)33)36-27(40)18-6-5-7-19(12-18)37-28(34)35/h5-9,12-13,39H,10-11,14H2,1-4H3,(H,36,40)(H4,34,35,37)
• InChIKey: JSNQQQWAUGZAGI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 149.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide (CID 67814357) is 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide is Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2.

What is the InChIKey of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JSNQQQWAUGZAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-15-16(2)26-24(17(3)25(15)39)22(38)14-29(4,42-26)10-11-41-23-9-8-20(13-21(23)30(31,32)33)36-27(40)18-6-5-7-19(12-18)37-28(34)35/h5-9,12-13,39H,10-11,14H2,1-4H3,(H,36,40)(H4,34,35,37).

What are the key properties of 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?

3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 67814357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).