3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid

C21H17F3N2O6 — CID 71667780

About 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid

3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid (PubChem CID 71667780) has the molecular formula C21H17F3N2O6 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid
• PubChem CID: 71667780
• Molecular Formula: C21H17F3N2O6
• Molecular Weight: 450.37 g/mol
• Exact Mass: 450.10
• IUPAC Name: 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid
• SMILES: COc1cc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(C#CC(=O)O)cc1C
• InChI: InChI=1S/C21H17F3N2O6/c1-11-7-12(3-6-19(27)28)14(9-17(11)30-2)26-20(29)18-10-25-15-8-13(32-21(22,23)24)4-5-16(15)31-18/h4-5,7-9,18,25H,10H2,1-2H3,(H,26,29)(H,27,28)
• InChIKey: VZOLLMVGNQKXKN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid?

The IUPAC name of 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid (CID 71667780) is 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid.

What is the SMILES notation for 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid?

The canonical SMILES for 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid is COc1cc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(C#CC(=O)O)cc1C.

What is the InChIKey of 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid?

The InChIKey is VZOLLMVGNQKXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O6/c1-11-7-12(3-6-19(27)28)14(9-17(11)30-2)26-20(29)18-10-25-15-8-13(32-21(22,23)24)4-5-16(15)31-18/h4-5,7-9,18,25H,10H2,1-2H3,(H,26,29)(H,27,28).

What are the key properties of 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid?

3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid has a molecular weight of 450.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-5-methyl-2-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 71667780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).