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

C26H22F7NO4 — CID 24767843

IUPAC4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H22F7NO4/c1-35-12-11-34-21-10-4-9-20(16-5-2-8-19(13-16)38-26(31,32)33)23(21)36-15-22(34)17-6-3-7-18(14-17)37-25(29,30)24(27)28/h2-10,13-14,22,24H,11-12,15H2,1H3
InChIKeyCMGDKEDNIBWNJC-UHFFFAOYSA-N
MW545.45 g/mol
LogP7.08
Rot. Bonds9

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

4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 24767843) has the molecular formula C26H22F7NO4 and a molecular weight of 545.45 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID24767843
Molecular FormulaC26H22F7NO4
Molecular Weight545.45 g/mol
Exact Mass545.14
IUPAC Name4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H22F7NO4/c1-35-12-11-34-21-10-4-9-20(16-5-2-8-19(13-16)38-26(31,32)33)23(21)36-15-22(34)17-6-3-7-18(14-17)37-25(29,30)24(27)28/h2-10,13-14,22,24H,11-12,15H2,1H3
InChIKeyCMGDKEDNIBWNJC-UHFFFAOYSA-N
XLogP7.08
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (CID 24767843) is 4-(2-methoxyethyl)-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-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is COCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CMGDKEDNIBWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7NO4/c1-35-12-11-34-21-10-4-9-20(16-5-2-8-19(13-16)38-26(31,32)33)23(21)36-15-22(34)17-6-3-7-18(14-17)37-25(29,30)24(27)28/h2-10,13-14,22,24H,11-12,15H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 545.45 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 24767843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).