(2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol

C26H24F7NO5 — CID 89319502

About (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol

(2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol (PubChem CID 89319502) has the molecular formula C26H24F7NO5 and a molecular weight of 563.47 g/mol. Its IUPAC name is (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol
• PubChem CID: 89319502
• Molecular Formula: C26H24F7NO5
• Molecular Weight: 563.47 g/mol
• Exact Mass: 563.15
• IUPAC Name: (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol
• SMILES: OC[C@@H](O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1C1C=C(OC(F)(F)C(F)F)C=CC1
• InChI: InChI=1S/C26H24F7NO5/c27-24(28)25(29,30)38-18-6-2-5-16(11-18)22-14-37-23-20(8-3-9-21(23)34(22)12-17(36)13-35)15-4-1-7-19(10-15)39-26(31,32)33/h1-4,6-11,16-17,22,24,35-36H,5,12-14H2/t16?,17-,22+/m0/s1
• InChIKey: ZCOJWJWOCKENHP-QUUZRVDCSA-N
• XLogP: 5.51
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol (CID 89319502) is (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol is OC[C@@H](O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1C1C=C(OC(F)(F)C(F)F)C=CC1.

What is the InChIKey of (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol?

The InChIKey is ZCOJWJWOCKENHP-QUUZRVDCSA-N. The full InChI is InChI=1S/C26H24F7NO5/c27-24(28)25(29,30)38-18-6-2-5-16(11-18)22-14-37-23-20(8-3-9-21(23)34(22)12-17(36)13-35)15-4-1-7-19(10-15)39-26(31,32)33/h1-4,6-11,16-17,22,24,35-36H,5,12-14H2/t16?,17-,22+/m0/s1.

What are the key properties of (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol?

(2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol has a molecular weight of 563.47 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol is sourced from PubChem (CID 89319502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).