4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine

C27H24F7NO4 — CID 24767846

About 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine

4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 24767846) has the molecular formula C27H24F7NO4 and a molecular weight of 559.48 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 24767846
• Molecular Formula: C27H24F7NO4
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.16
• IUPAC Name: 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C27H24F7NO4/c1-36-13-5-12-35-22-11-4-10-21(17-6-2-9-20(14-17)39-27(32,33)34)24(22)37-16-23(35)18-7-3-8-19(15-18)38-26(30,31)25(28)29/h2-4,6-11,14-15,23,25H,5,12-13,16H2,1H3
• InChIKey: WHUQRCCYOULZKF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (CID 24767846) is 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is WHUQRCCYOULZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO4/c1-36-13-5-12-35-22-11-4-10-21(17-6-2-9-20(14-17)39-27(32,33)34)24(22)37-16-23(35)18-7-3-8-19(15-18)38-26(30,31)25(28)29/h2-4,6-11,14-15,23,25H,5,12-13,16H2,1H3.

What are the key properties of 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?

4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 559.48 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 24767846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).