1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol

C32H33ClF4N2O7S — CID 123263267

About 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol

1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol (PubChem CID 123263267) has the molecular formula C32H33ClF4N2O7S and a molecular weight of 701.13 g/mol. Its IUPAC name is 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol.

Molecular Properties

• Compound Name: 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol
• PubChem CID: 123263267
• Molecular Formula: C32H33ClF4N2O7S
• Molecular Weight: 701.13 g/mol
• Exact Mass: 700.16
• IUPAC Name: 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol
• SMILES: C=C(CCC1CN(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCC(C)OC(C)O)c2cc(C=Cc3c(F)cccc3Cl)ccc2O1)OC
• InChI: InChI=1S/C32H33ClF4N2O7S/c1-19(43-4)8-11-24-17-39(28-14-22(10-13-29(28)46-24)9-12-25-26(33)6-5-7-27(25)34)47(41,42)30-15-23(32(35,36)37)16-38-31(30)44-18-20(2)45-21(3)40/h5-7,9-10,12-16,20-21,24,40H,1,8,11,17-18H2,2-4H3
• InChIKey: QJWSCZIWRMTRCM-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.13
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol?

The IUPAC name of 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol (CID 123263267) is 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol.

What is the SMILES notation for 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol?

The canonical SMILES for 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol is C=C(CCC1CN(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCC(C)OC(C)O)c2cc(C=Cc3c(F)cccc3Cl)ccc2O1)OC.

What is the InChIKey of 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol?

The InChIKey is QJWSCZIWRMTRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF4N2O7S/c1-19(43-4)8-11-24-17-39(28-14-22(10-13-29(28)46-24)9-12-25-26(33)6-5-7-27(25)34)47(41,42)30-15-23(32(35,36)37)16-38-31(30)44-18-20(2)45-21(3)40/h5-7,9-10,12-16,20-21,24,40H,1,8,11,17-18H2,2-4H3.

What are the key properties of 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol?

1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol has a molecular weight of 701.13 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[3-[[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-2-(3-methoxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy]ethanol is sourced from PubChem (CID 123263267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).