6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate

C28H25ClF5NO5S — CID 144958347

About 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate (PubChem CID 144958347) has the molecular formula C28H25ClF5NO5S and a molecular weight of 618.02 g/mol. Its IUPAC name is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate.

Molecular Properties

• Compound Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
• PubChem CID: 144958347
• Molecular Formula: C28H25ClF5NO5S
• Molecular Weight: 618.02 g/mol
• Exact Mass: 617.11
• IUPAC Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CCC(=O)OC
• InChI: InChI=1S/C24H17ClF5NO3S.C4H8O2/c1-14(23-18(25)3-2-4-20(23)27)11-15-5-8-22-21(12-15)31(9-10-34-22)35(32,33)16-6-7-19(26)17(13-16)24(28,29)30;1-3-4(5)6-2/h2-8,11-13H,9-10H2,1H3;3H2,1-2H3/b14-11+
• InChIKey: MRNAYCQMGPBGDA-JHGYPSGKSA-N
• XLogP: 7.35
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.02
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

The IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate (CID 144958347) is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate.

What is the SMILES notation for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

The canonical SMILES for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CCC(=O)OC.

What is the InChIKey of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

The InChIKey is MRNAYCQMGPBGDA-JHGYPSGKSA-N. The full InChI is InChI=1S/C24H17ClF5NO3S.C4H8O2/c1-14(23-18(25)3-2-4-20(23)27)11-15-5-8-22-21(12-15)31(9-10-34-22)35(32,33)16-6-7-19(26)17(13-16)24(28,29)30;1-3-4(5)6-2/h2-8,11-13H,9-10H2,1H3;3H2,1-2H3/b14-11+;.

What are the key properties of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate has a molecular weight of 618.02 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate is sourced from PubChem (CID 144958347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).