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

C26H24ClF4NO3S — CID 144958562

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

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane (PubChem CID 144958562) has the molecular formula C26H24ClF4NO3S and a molecular weight of 541.99 g/mol. Its IUPAC name is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane.

Molecular Properties

• Compound Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane
• PubChem CID: 144958562
• Molecular Formula: C26H24ClF4NO3S
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.11
• IUPAC Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CC
• InChI: InChI=1S/C24H18ClF4NO3S.C2H6/c1-15(23-19(25)6-3-7-20(23)26)12-16-8-9-22-21(13-16)30(10-11-33-22)34(31,32)18-5-2-4-17(14-18)24(27,28)29;1-2/h2-9,12-14H,10-11H2,1H3;1-2H3/b15-12+
• InChIKey: GRVGOXHYCKRFND-JRUHLWALSA-N
• XLogP: 7.67
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane?

The IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane (CID 144958562) is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane.

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

The canonical SMILES for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CC.

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

The InChIKey is GRVGOXHYCKRFND-JRUHLWALSA-N. The full InChI is InChI=1S/C24H18ClF4NO3S.C2H6/c1-15(23-19(25)6-3-7-20(23)26)12-16-8-9-22-21(13-16)30(10-11-33-22)34(31,32)18-5-2-4-17(14-18)24(27,28)29;1-2/h2-9,12-14H,10-11H2,1H3;1-2H3/b15-12+;.

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

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane has a molecular weight of 541.99 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane is sourced from PubChem (CID 144958562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).