4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid

C27H22ClF4NO5S — CID 123212774

About 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid

4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid (PubChem CID 123212774) has the molecular formula C27H22ClF4NO5S and a molecular weight of 583.99 g/mol. Its IUPAC name is 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
• PubChem CID: 123212774
• Molecular Formula: C27H22ClF4NO5S
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.08
• IUPAC Name: 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
• SMILES: O=C(O)CCCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=Cc3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C27H22ClF4NO5S/c28-22-7-3-8-23(29)21(22)12-10-17-11-13-25-24(14-17)33(16-19(38-25)5-2-9-26(34)35)39(36,37)20-6-1-4-18(15-20)27(30,31)32/h1,3-4,6-8,10-15,19H,2,5,9,16H2,(H,34,35)
• InChIKey: ZAUPKHRMPAXTIF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

The IUPAC name of 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid (CID 123212774) is 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

The canonical SMILES for 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid is O=C(O)CCCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=Cc3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

The InChIKey is ZAUPKHRMPAXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4NO5S/c28-22-7-3-8-23(29)21(22)12-10-17-11-13-25-24(14-17)33(16-19(38-25)5-2-9-26(34)35)39(36,37)20-6-1-4-18(15-20)27(30,31)32/h1,3-4,6-8,10-15,19H,2,5,9,16H2,(H,34,35).

What are the key properties of 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid has a molecular weight of 583.99 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid is sourced from PubChem (CID 123212774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).